├── basis └── STO-2G.dat ├── data ├── 01_water-ammonia_0p9_dim_A21x12.xyz ├── 01_water-ammonia_1p0_dim_A21x12.xyz ├── 01_water-ammonia_1p0_monA_A21x12.xyz ├── 01_water-ammonia_1p0_monB_A21x12.xyz ├── 01_water-ammonia_1p1_dim_A21x12.xyz ├── 01_water-ammonia_1p2_dim_A21x12.xyz ├── 01_water-ammonia_1p3_dim_A21x12.xyz ├── 01_water-ammonia_1p4_dim_A21x12.xyz ├── 01_water-ammonia_1p5_dim_A21x12.xyz ├── 01_water-ammonia_1p6_dim_A21x12.xyz ├── 01_water-ammonia_1p7_dim_A21x12.xyz ├── 01_water-ammonia_1p8_dim_A21x12.xyz ├── 01_water-ammonia_1p9_dim_A21x12.xyz ├── 01_water-ammonia_2p0_dim_A21x12.xyz ├── 01a_water_dimAB_3B-69.xyz ├── 01a_water_dimAC_3B-69.xyz ├── 01a_water_dimBC_3B-69.xyz ├── 01a_water_monA_3B-69.xyz ├── 01a_water_monB_3B-69.xyz ├── 01a_water_monC_3B-69.xyz ├── 01a_water_trim_3B-69.xyz ├── 01b_water_dimAB_3B-69.xyz ├── 01b_water_dimAC_3B-69.xyz ├── 01b_water_dimBC_3B-69.xyz ├── 01b_water_monA_3B-69.xyz ├── 01b_water_monB_3B-69.xyz ├── 01b_water_monC_3B-69.xyz ├── 01b_water_trim_3B-69.xyz ├── 01c_water_dimAB_3B-69.xyz ├── 01c_water_dimAC_3B-69.xyz ├── 01c_water_dimBC_3B-69.xyz ├── 01c_water_monA_3B-69.xyz ├── 01c_water_monB_3B-69.xyz ├── 01c_water_monC_3B-69.xyz ├── 01c_water_trim_3B-69.xyz ├── 02_water-dimer_0p9_dim_A21x12.xyz ├── 02_water-dimer_1p0_dim_A21x12.xyz ├── 02_water-dimer_1p0_monA_A21x12.xyz ├── 02_water-dimer_1p0_monB_A21x12.xyz ├── 02_water-dimer_1p1_dim_A21x12.xyz ├── 02_water-dimer_1p2_dim_A21x12.xyz ├── 02_water-dimer_1p3_dim_A21x12.xyz ├── 02_water-dimer_1p4_dim_A21x12.xyz ├── 02_water-dimer_1p5_dim_A21x12.xyz ├── 02_water-dimer_1p6_dim_A21x12.xyz ├── 02_water-dimer_1p7_dim_A21x12.xyz ├── 02_water-dimer_1p8_dim_A21x12.xyz ├── 02_water-dimer_1p9_dim_A21x12.xyz ├── 02_water-dimer_2p0_dim_A21x12.xyz ├── 02a_formaldehyde_dimAB_3B-69.xyz ├── 02a_formaldehyde_dimAC_3B-69.xyz ├── 02a_formaldehyde_dimBC_3B-69.xyz ├── 02a_formaldehyde_monA_3B-69.xyz ├── 02a_formaldehyde_monB_3B-69.xyz ├── 02a_formaldehyde_monC_3B-69.xyz ├── 02a_formaldehyde_trim_3B-69.xyz ├── 02b_formaldehyde_dimAB_3B-69.xyz ├── 02b_formaldehyde_dimAC_3B-69.xyz ├── 02b_formaldehyde_dimBC_3B-69.xyz ├── 02b_formaldehyde_monA_3B-69.xyz ├── 02b_formaldehyde_monB_3B-69.xyz ├── 02b_formaldehyde_monC_3B-69.xyz ├── 02b_formaldehyde_trim_3B-69.xyz ├── 02c_formaldehyde_dimAB_3B-69.xyz ├── 02c_formaldehyde_dimAC_3B-69.xyz ├── 02c_formaldehyde_dimBC_3B-69.xyz ├── 02c_formaldehyde_monA_3B-69.xyz ├── 02c_formaldehyde_monB_3B-69.xyz ├── 02c_formaldehyde_monC_3B-69.xyz ├── 02c_formaldehyde_trim_3B-69.xyz ├── 03_HCN-dimer_0p9_dim_A21x12.xyz ├── 03_HCN-dimer_1p0_dim_A21x12.xyz ├── 03_HCN-dimer_1p0_monA_A21x12.xyz ├── 03_HCN-dimer_1p0_monB_A21x12.xyz ├── 03_HCN-dimer_1p1_dim_A21x12.xyz ├── 03_HCN-dimer_1p2_dim_A21x12.xyz ├── 03_HCN-dimer_1p3_dim_A21x12.xyz ├── 03_HCN-dimer_1p4_dim_A21x12.xyz ├── 03_HCN-dimer_1p5_dim_A21x12.xyz ├── 03_HCN-dimer_1p6_dim_A21x12.xyz ├── 03_HCN-dimer_1p7_dim_A21x12.xyz ├── 03_HCN-dimer_1p8_dim_A21x12.xyz ├── 03_HCN-dimer_1p9_dim_A21x12.xyz ├── 03_HCN-dimer_2p0_dim_A21x12.xyz ├── 03a_methanol_ethyne_dimAB_3B-69.xyz ├── 03a_methanol_ethyne_dimAC_3B-69.xyz ├── 03a_methanol_ethyne_dimBC_3B-69.xyz ├── 03a_methanol_ethyne_monA_3B-69.xyz ├── 03a_methanol_ethyne_monB_3B-69.xyz ├── 03a_methanol_ethyne_monC_3B-69.xyz ├── 03a_methanol_ethyne_trim_3B-69.xyz ├── 03b_methanol_ethyne_dimAB_3B-69.xyz ├── 03b_methanol_ethyne_dimAC_3B-69.xyz ├── 03b_methanol_ethyne_dimBC_3B-69.xyz ├── 03b_methanol_ethyne_monA_3B-69.xyz ├── 03b_methanol_ethyne_monB_3B-69.xyz ├── 03b_methanol_ethyne_monC_3B-69.xyz ├── 03b_methanol_ethyne_trim_3B-69.xyz ├── 03c_methanol_ethyne_dimAB_3B-69.xyz ├── 03c_methanol_ethyne_dimAC_3B-69.xyz ├── 03c_methanol_ethyne_dimBC_3B-69.xyz ├── 03c_methanol_ethyne_monA_3B-69.xyz ├── 03c_methanol_ethyne_monB_3B-69.xyz ├── 03c_methanol_ethyne_monC_3B-69.xyz ├── 03c_methanol_ethyne_trim_3B-69.xyz ├── 04_HF-dimer_0p9_dim_A21x12.xyz ├── 04_HF-dimer_1p0_dim_A21x12.xyz ├── 04_HF-dimer_1p0_monA_A21x12.xyz ├── 04_HF-dimer_1p0_monB_A21x12.xyz ├── 04_HF-dimer_1p1_dim_A21x12.xyz ├── 04_HF-dimer_1p2_dim_A21x12.xyz ├── 04_HF-dimer_1p3_dim_A21x12.xyz ├── 04_HF-dimer_1p4_dim_A21x12.xyz ├── 04_HF-dimer_1p5_dim_A21x12.xyz ├── 04_HF-dimer_1p6_dim_A21x12.xyz ├── 04_HF-dimer_1p7_dim_A21x12.xyz ├── 04_HF-dimer_1p8_dim_A21x12.xyz ├── 04_HF-dimer_1p9_dim_A21x12.xyz ├── 04_HF-dimer_2p0_dim_A21x12.xyz ├── 04a_acetonitrile_dimAB_3B-69.xyz ├── 04a_acetonitrile_dimAC_3B-69.xyz ├── 04a_acetonitrile_dimBC_3B-69.xyz ├── 04a_acetonitrile_monA_3B-69.xyz ├── 04a_acetonitrile_monB_3B-69.xyz ├── 04a_acetonitrile_monC_3B-69.xyz ├── 04a_acetonitrile_trim_3B-69.xyz ├── 04b_acetonitrile_dimAB_3B-69.xyz ├── 04b_acetonitrile_dimAC_3B-69.xyz ├── 04b_acetonitrile_dimBC_3B-69.xyz ├── 04b_acetonitrile_monA_3B-69.xyz ├── 04b_acetonitrile_monB_3B-69.xyz ├── 04b_acetonitrile_monC_3B-69.xyz ├── 04b_acetonitrile_trim_3B-69.xyz ├── 04c_acetonitrile_dimAB_3B-69.xyz ├── 04c_acetonitrile_dimAC_3B-69.xyz ├── 04c_acetonitrile_dimBC_3B-69.xyz ├── 04c_acetonitrile_monA_3B-69.xyz ├── 04c_acetonitrile_monB_3B-69.xyz ├── 04c_acetonitrile_monC_3B-69.xyz ├── 04c_acetonitrile_trim_3B-69.xyz ├── 05_ammonia-dimer_0p9_dim_A21x12.xyz ├── 05_ammonia-dimer_1p0_dim_A21x12.xyz ├── 05_ammonia-dimer_1p0_monA_A21x12.xyz ├── 05_ammonia-dimer_1p0_monB_A21x12.xyz ├── 05_ammonia-dimer_1p1_dim_A21x12.xyz ├── 05_ammonia-dimer_1p2_dim_A21x12.xyz ├── 05_ammonia-dimer_1p3_dim_A21x12.xyz ├── 05_ammonia-dimer_1p4_dim_A21x12.xyz ├── 05_ammonia-dimer_1p5_dim_A21x12.xyz ├── 05_ammonia-dimer_1p6_dim_A21x12.xyz ├── 05_ammonia-dimer_1p7_dim_A21x12.xyz ├── 05_ammonia-dimer_1p8_dim_A21x12.xyz ├── 05_ammonia-dimer_1p9_dim_A21x12.xyz ├── 05_ammonia-dimer_2p0_dim_A21x12.xyz ├── 05a_nitromethane_dimAB_3B-69.xyz ├── 05a_nitromethane_dimAC_3B-69.xyz ├── 05a_nitromethane_dimBC_3B-69.xyz ├── 05a_nitromethane_monA_3B-69.xyz ├── 05a_nitromethane_monB_3B-69.xyz ├── 05a_nitromethane_monC_3B-69.xyz ├── 05a_nitromethane_trim_3B-69.xyz ├── 05b_nitromethane_dimAB_3B-69.xyz ├── 05b_nitromethane_dimAC_3B-69.xyz ├── 05b_nitromethane_dimBC_3B-69.xyz ├── 05b_nitromethane_monA_3B-69.xyz ├── 05b_nitromethane_monB_3B-69.xyz ├── 05b_nitromethane_monC_3B-69.xyz ├── 05b_nitromethane_trim_3B-69.xyz ├── 05c_nitromethane_dimAB_3B-69.xyz ├── 05c_nitromethane_dimAC_3B-69.xyz ├── 05c_nitromethane_dimBC_3B-69.xyz ├── 05c_nitromethane_monA_3B-69.xyz ├── 05c_nitromethane_monB_3B-69.xyz ├── 05c_nitromethane_monC_3B-69.xyz ├── 05c_nitromethane_trim_3B-69.xyz ├── 06_HF-methane_0p9_dim_A21x12.xyz ├── 06_HF-methane_1p0_dim_A21x12.xyz ├── 06_HF-methane_1p0_monA_A21x12.xyz ├── 06_HF-methane_1p0_monB_A21x12.xyz ├── 06_HF-methane_1p1_dim_A21x12.xyz ├── 06_HF-methane_1p2_dim_A21x12.xyz ├── 06_HF-methane_1p3_dim_A21x12.xyz ├── 06_HF-methane_1p4_dim_A21x12.xyz ├── 06_HF-methane_1p5_dim_A21x12.xyz ├── 06_HF-methane_1p6_dim_A21x12.xyz ├── 06_HF-methane_1p7_dim_A21x12.xyz ├── 06_HF-methane_1p8_dim_A21x12.xyz ├── 06_HF-methane_1p9_dim_A21x12.xyz ├── 06_HF-methane_2p0_dim_A21x12.xyz ├── 06a_acetic_acid_dimAB_3B-69.xyz ├── 06a_acetic_acid_dimAC_3B-69.xyz ├── 06a_acetic_acid_dimBC_3B-69.xyz ├── 06a_acetic_acid_monA_3B-69.xyz ├── 06a_acetic_acid_monB_3B-69.xyz ├── 06a_acetic_acid_monC_3B-69.xyz ├── 06a_acetic_acid_trim_3B-69.xyz ├── 06b_acetic_acid_dimAB_3B-69.xyz ├── 06b_acetic_acid_dimAC_3B-69.xyz ├── 06b_acetic_acid_dimBC_3B-69.xyz ├── 06b_acetic_acid_monA_3B-69.xyz ├── 06b_acetic_acid_monB_3B-69.xyz ├── 06b_acetic_acid_monC_3B-69.xyz ├── 06b_acetic_acid_trim_3B-69.xyz ├── 06c_acetic_acid_dimAB_3B-69.xyz ├── 06c_acetic_acid_dimAC_3B-69.xyz ├── 06c_acetic_acid_dimBC_3B-69.xyz ├── 06c_acetic_acid_monA_3B-69.xyz ├── 06c_acetic_acid_monB_3B-69.xyz ├── 06c_acetic_acid_monC_3B-69.xyz ├── 06c_acetic_acid_trim_3B-69.xyz ├── 07_ammonia-methane_0p9_dim_A21x12.xyz ├── 07_ammonia-methane_1p0_dim_A21x12.xyz ├── 07_ammonia-methane_1p0_monA_A21x12.xyz ├── 07_ammonia-methane_1p0_monB_A21x12.xyz ├── 07_ammonia-methane_1p1_dim_A21x12.xyz ├── 07_ammonia-methane_1p2_dim_A21x12.xyz ├── 07_ammonia-methane_1p3_dim_A21x12.xyz ├── 07_ammonia-methane_1p4_dim_A21x12.xyz ├── 07_ammonia-methane_1p5_dim_A21x12.xyz ├── 07_ammonia-methane_1p6_dim_A21x12.xyz ├── 07_ammonia-methane_1p7_dim_A21x12.xyz ├── 07_ammonia-methane_1p8_dim_A21x12.xyz ├── 07_ammonia-methane_1p9_dim_A21x12.xyz ├── 07_ammonia-methane_2p0_dim_A21x12.xyz ├── 07a_oxalic_acid_dimAB_3B-69.xyz ├── 07a_oxalic_acid_dimAC_3B-69.xyz ├── 07a_oxalic_acid_dimBC_3B-69.xyz ├── 07a_oxalic_acid_monA_3B-69.xyz ├── 07a_oxalic_acid_monB_3B-69.xyz ├── 07a_oxalic_acid_monC_3B-69.xyz ├── 07a_oxalic_acid_trim_3B-69.xyz ├── 07b_oxalic_acid_dimAB_3B-69.xyz ├── 07b_oxalic_acid_dimAC_3B-69.xyz ├── 07b_oxalic_acid_dimBC_3B-69.xyz ├── 07b_oxalic_acid_monA_3B-69.xyz ├── 07b_oxalic_acid_monB_3B-69.xyz ├── 07b_oxalic_acid_monC_3B-69.xyz ├── 07b_oxalic_acid_trim_3B-69.xyz ├── 07c_oxalic_acid_dimAB_3B-69.xyz ├── 07c_oxalic_acid_dimAC_3B-69.xyz ├── 07c_oxalic_acid_dimBC_3B-69.xyz ├── 07c_oxalic_acid_monA_3B-69.xyz ├── 07c_oxalic_acid_monB_3B-69.xyz ├── 07c_oxalic_acid_monC_3B-69.xyz ├── 07c_oxalic_acid_trim_3B-69.xyz ├── 08_water-methane_0p9_dim_A21x12.xyz ├── 08_water-methane_1p0_dim_A21x12.xyz ├── 08_water-methane_1p0_monA_A21x12.xyz ├── 08_water-methane_1p0_monB_A21x12.xyz ├── 08_water-methane_1p1_dim_A21x12.xyz ├── 08_water-methane_1p2_dim_A21x12.xyz ├── 08_water-methane_1p3_dim_A21x12.xyz ├── 08_water-methane_1p4_dim_A21x12.xyz ├── 08_water-methane_1p5_dim_A21x12.xyz ├── 08_water-methane_1p6_dim_A21x12.xyz ├── 08_water-methane_1p7_dim_A21x12.xyz ├── 08_water-methane_1p8_dim_A21x12.xyz ├── 08_water-methane_1p9_dim_A21x12.xyz ├── 08_water-methane_2p0_dim_A21x12.xyz ├── 08a_vinylene_carbonate_dimAB_3B-69.xyz ├── 08a_vinylene_carbonate_dimAC_3B-69.xyz ├── 08a_vinylene_carbonate_dimBC_3B-69.xyz ├── 08a_vinylene_carbonate_monA_3B-69.xyz ├── 08a_vinylene_carbonate_monB_3B-69.xyz ├── 08a_vinylene_carbonate_monC_3B-69.xyz ├── 08a_vinylene_carbonate_trim_3B-69.xyz ├── 08b_vinylene_carbonate_dimAB_3B-69.xyz ├── 08b_vinylene_carbonate_dimAC_3B-69.xyz ├── 08b_vinylene_carbonate_dimBC_3B-69.xyz ├── 08b_vinylene_carbonate_monA_3B-69.xyz ├── 08b_vinylene_carbonate_monB_3B-69.xyz ├── 08b_vinylene_carbonate_monC_3B-69.xyz ├── 08b_vinylene_carbonate_trim_3B-69.xyz ├── 08c_vinylene_carbonate_dimAB_3B-69.xyz ├── 08c_vinylene_carbonate_dimAC_3B-69.xyz ├── 08c_vinylene_carbonate_dimBC_3B-69.xyz ├── 08c_vinylene_carbonate_monA_3B-69.xyz ├── 08c_vinylene_carbonate_monB_3B-69.xyz ├── 08c_vinylene_carbonate_monC_3B-69.xyz ├── 08c_vinylene_carbonate_trim_3B-69.xyz ├── 09_formaldehyde-dimer_0p9_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p0_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p0_monA_A21x12.xyz ├── 09_formaldehyde-dimer_1p0_monB_A21x12.xyz ├── 09_formaldehyde-dimer_1p1_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p2_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p3_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p4_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p5_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p6_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p7_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p8_dim_A21x12.xyz ├── 09_formaldehyde-dimer_1p9_dim_A21x12.xyz ├── 09_formaldehyde-dimer_2p0_dim_A21x12.xyz ├── 09a_acetamide_dimAB_3B-69.xyz ├── 09a_acetamide_dimAC_3B-69.xyz ├── 09a_acetamide_dimBC_3B-69.xyz ├── 09a_acetamide_monA_3B-69.xyz ├── 09a_acetamide_monB_3B-69.xyz ├── 09a_acetamide_monC_3B-69.xyz ├── 09a_acetamide_trim_3B-69.xyz ├── 09b_acetamide_dimAB_3B-69.xyz ├── 09b_acetamide_dimAC_3B-69.xyz ├── 09b_acetamide_dimBC_3B-69.xyz ├── 09b_acetamide_monA_3B-69.xyz ├── 09b_acetamide_monB_3B-69.xyz ├── 09b_acetamide_monC_3B-69.xyz ├── 09b_acetamide_trim_3B-69.xyz ├── 09c_acetamide_dimAB_3B-69.xyz ├── 09c_acetamide_dimAC_3B-69.xyz ├── 09c_acetamide_dimBC_3B-69.xyz ├── 09c_acetamide_monA_3B-69.xyz ├── 09c_acetamide_monB_3B-69.xyz ├── 09c_acetamide_monC_3B-69.xyz ├── 09c_acetamide_trim_3B-69.xyz ├── 100_Aspartic-acid_xag_YMPJ519.xyz ├── 100_BenzenedimerTshaped_dim_S22.xyz ├── 100_BenzenedimerTshaped_monA_S22.xyz ├── 100_BenzenedimerTshaped_monB_S22.xyz ├── 101_Aspartic-acid_xah_YMPJ519.xyz ├── 101_BzBz_PD32-0p2_dim_NBC10.xyz ├── 101_BzBz_PD32-0p2_monA_NBC10.xyz ├── 101_BzBz_PD32-0p2_monB_NBC10.xyz ├── 101_IndolebenzeneTshapecomplex_dim_S22.xyz ├── 101_IndolebenzeneTshapecomplex_monA_S22.xyz ├── 101_IndolebenzeneTshapecomplex_monB_S22.xyz ├── 101_acetaldehyde_W4-11.xyz ├── 102_Aspartic-acid_xai_YMPJ519.xyz ├── 102_BzBz_PD32-0p4_dim_NBC10.xyz ├── 102_Phenoldimer_dim_S22.xyz ├── 102_Phenoldimer_monA_S22.xyz ├── 102_Phenoldimer_monB_S22.xyz ├── 102_acetic_W4-11.xyz ├── 103_Aspartic-acid_xaj_YMPJ519.xyz ├── 103_BzBz_PD32-0p6_dim_NBC10.xyz ├── 103_alcl3_W4-11.xyz ├── 104_Aspartic-acid_xak_YMPJ519.xyz ├── 104_BzBz_PD32-0p8_dim_NBC10.xyz ├── 104_alcl_W4-11.xyz ├── 105_Aspartic-acid_xal_YMPJ519.xyz ├── 105_BzBz_PD32-1p0_dim_NBC10.xyz ├── 105_al_W4-11.xyz ├── 106_Aspartic-acid_xam_YMPJ519.xyz ├── 106_BzBz_PD32-1p2_dim_NBC10.xyz ├── 106_alf3_W4-11.xyz ├── 107_Aspartic-acid_xan_YMPJ519.xyz ├── 107_BzBz_PD32-1p4_dim_NBC10.xyz ├── 107_alf_W4-11.xyz ├── 108_Aspartic-acid_xao_YMPJ519.xyz ├── 108_BzBz_PD32-1p5_dim_NBC10.xyz ├── 108_alh3_W4-11.xyz ├── 109_Aspartic-acid_xap_YMPJ519.xyz ├── 109_BzBz_PD32-1p6_dim_NBC10.xyz ├── 109_alh_W4-11.xyz ├── 10_water-ethene_0p9_dim_A21x12.xyz ├── 10_water-ethene_1p0_dim_A21x12.xyz ├── 10_water-ethene_1p0_monA_A21x12.xyz ├── 10_water-ethene_1p0_monB_A21x12.xyz ├── 10_water-ethene_1p1_dim_A21x12.xyz ├── 10_water-ethene_1p2_dim_A21x12.xyz ├── 10_water-ethene_1p3_dim_A21x12.xyz ├── 10_water-ethene_1p4_dim_A21x12.xyz ├── 10_water-ethene_1p5_dim_A21x12.xyz ├── 10_water-ethene_1p6_dim_A21x12.xyz ├── 10_water-ethene_1p7_dim_A21x12.xyz ├── 10_water-ethene_1p8_dim_A21x12.xyz ├── 10_water-ethene_1p9_dim_A21x12.xyz ├── 10_water-ethene_2p0_dim_A21x12.xyz ├── 10a_imidazole_dimAB_3B-69.xyz ├── 10a_imidazole_dimAC_3B-69.xyz ├── 10a_imidazole_dimBC_3B-69.xyz ├── 10a_imidazole_monA_3B-69.xyz ├── 10a_imidazole_monB_3B-69.xyz ├── 10a_imidazole_monC_3B-69.xyz ├── 10a_imidazole_trim_3B-69.xyz ├── 10b_imidazole_dimAB_3B-69.xyz ├── 10b_imidazole_dimAC_3B-69.xyz ├── 10b_imidazole_dimBC_3B-69.xyz ├── 10b_imidazole_monA_3B-69.xyz ├── 10b_imidazole_monB_3B-69.xyz ├── 10b_imidazole_monC_3B-69.xyz ├── 10b_imidazole_trim_3B-69.xyz ├── 10c_imidazole_dimAB_3B-69.xyz ├── 10c_imidazole_dimAC_3B-69.xyz ├── 10c_imidazole_dimBC_3B-69.xyz ├── 10c_imidazole_monA_3B-69.xyz ├── 10c_imidazole_monB_3B-69.xyz ├── 10c_imidazole_monC_3B-69.xyz ├── 10c_imidazole_trim_3B-69.xyz ├── 10prod1_CR20.xyz ├── 10prod2_CR20.xyz ├── 10prod_DIE60.xyz ├── 10react_CR20.xyz ├── 10react_CRBH20.xyz ├── 10react_DIE60.xyz ├── 10ts_CRBH20.xyz ├── 110_Aspartic-acid_xaq_YMPJ519.xyz ├── 110_BzBz_PD32-1p7_dim_NBC10.xyz ├── 110_allene_W4-11.xyz ├── 111_Aspartic-acid_xar_YMPJ519.xyz ├── 111_BzBz_PD32-1p8_dim_NBC10.xyz ├── 111_b2_W4-11.xyz ├── 112_Aspartic-acid_xas_YMPJ519.xyz ├── 112_BzBz_PD32-1p9_dim_NBC10.xyz ├── 112_b2h6_W4-11.xyz ├── 113_Aspartic-acid_xat_YMPJ519.xyz ├── 113_BzBz_PD32-2p0_dim_NBC10.xyz ├── 113_b_W4-11.xyz ├── 114_Aspartic-acid_xau_YMPJ519.xyz ├── 114_BzBz_PD32-2p2_dim_NBC10.xyz ├── 114_be2_W4-11.xyz ├── 115_Aspartic-acid_xav_YMPJ519.xyz ├── 115_BzBz_PD32-2p4_dim_NBC10.xyz ├── 115_becl2_W4-11.xyz ├── 116_Aspartic-acid_xaw_YMPJ519.xyz ├── 116_BzBz_PD32-2p6_dim_NBC10.xyz ├── 116_be_W4-11.xyz ├── 117_Aspartic-acid_xax_YMPJ519.xyz ├── 117_BzBz_PD32-2p8_dim_NBC10.xyz ├── 117_bef2_W4-11.xyz ├── 118_Aspartic-acid_xay_YMPJ519.xyz ├── 118_BzBz_PD32-3p0_dim_NBC10.xyz ├── 118_bf3_W4-11.xyz ├── 119_Aspartic-acid_xaz_YMPJ519.xyz ├── 119_BzBz_PD34-0p2_dim_NBC10.xyz ├── 119_BzBz_PD34-0p2_monA_NBC10.xyz ├── 119_BzBz_PD34-0p2_monB_NBC10.xyz ├── 119_bf_W4-11.xyz ├── 11_000-000-SP_Pentane14.xyz ├── 11_008_dim_IL16.xyz ├── 11_008_monA_IL16.xyz ├── 11_008_monB_IL16.xyz ├── 11_00r_BHPERI26.xyz ├── 11_11_G21IP.xyz ├── 11_1_CYCONF.xyz ├── 11_Alanine_xab_YMPJ519.xyz ├── 11_Ar-Ar_dim_NC15.xyz ├── 11_Ar-Ar_monA_NC15.xyz ├── 11_Ar-Ar_monB_NC15.xyz ├── 11_B1_Butanediol65.xyz ├── 11_BCl3_NBPRC.xyz ├── 11_B_G_ACONF.xyz ├── 11_Benzene_Ne_2p800_BzDC215.xyz ├── 11_Benzene_Ne_2p900_BzDC215.xyz ├── 11_Benzene_Ne_3p000_BzDC215.xyz ├── 11_Benzene_Ne_3p100_BzDC215.xyz ├── 11_Benzene_Ne_3p150_BzDC215.xyz ├── 11_Benzene_Ne_3p200_BzDC215.xyz ├── 11_Benzene_Ne_3p250_BzDC215.xyz ├── 11_Benzene_Ne_3p300_BzDC215.xyz ├── 11_Benzene_Ne_3p350_BzDC215.xyz ├── 11_Benzene_Ne_3p400_BzDC215.xyz ├── 11_Benzene_Ne_3p500_BzDC215.xyz ├── 11_Benzene_Ne_3p600_BzDC215.xyz ├── 11_Benzene_Ne_3p700_BzDC215.xyz ├── 11_Benzene_Ne_3p800_BzDC215.xyz ├── 11_Benzene_Ne_3p900_BzDC215.xyz ├── 11_Benzene_Ne_4p000_BzDC215.xyz ├── 11_Benzene_Ne_4p250_BzDC215.xyz ├── 11_Benzene_Ne_4p500_BzDC215.xyz ├── 11_Benzene_Ne_4p750_BzDC215.xyz ├── 11_Benzene_Ne_5p000_BzDC215.xyz ├── 11_Benzene_Ne_5p500_BzDC215.xyz ├── 11_Benzene_Ne_6p000_BzDC215.xyz ├── 11_Benzene_Ne_6p500_BzDC215.xyz ├── 11_Benzene_Ne_7p000_BzDC215.xyz ├── 11_Benzene_Ne_monA_BzDC215.xyz ├── 11_Benzene_Ne_monB_BzDC215.xyz ├── 11_Br2_XB18.xyz ├── 11_C+_IP13.xyz ├── 11_C-_EA13.xyz ├── 11_C20BowlC5v_C20C24.xyz ├── 11_C4H4N2_CO2_IP_dim_CO2Nitrogen16.xyz ├── 11_C4H4N2_CO2_IP_monA_CO2Nitrogen16.xyz ├── 11_C4H4N2_CO2_IP_monB_CO2Nitrogen16.xyz ├── 11_C4H4_Platonic24.xyz ├── 11_CH4_H2O_OH__C_dim_HW30.xyz ├── 11_CH4_H2O_OH__C_monA_HW30.xyz ├── 11_CH4_H2O_OH__C_monB_HW30.xyz ├── 11_Cl-_ClF_dim_Bauza30.xyz ├── 11_Cl-_ClF_monA_Bauza30.xyz ├── 11_Cl-_ClF_monB_Bauza30.xyz ├── 11_ClF-A_dim_CT20.xyz ├── 11_ClF-A_monA_CT20.xyz ├── 11_ClF-A_monB_CT20.xyz ├── 11_ClHNH3_HB49.xyz ├── 11_EA_10_G21EA.xyz ├── 11_F-_NH3_dim_AHB21.xyz ├── 11_F-_NH3_monA_AHB21.xyz ├── 11_F-_NH3_monB_AHB21.xyz ├── 11_H2O1Cl_HW6Cl.xyz ├── 11_H2O1Cl_mon1_HW6Cl.xyz ├── 11_H2O1Cl_mon2_HW6Cl.xyz ├── 11_H2O1F_HW6F.xyz ├── 11_H2O1F_mon1_HW6F.xyz ├── 11_H2O1F_mon2_HW6F.xyz ├── 11_H2O_H2O20Bind4.xyz ├── 11_H2O_TA13.xyz ├── 11_H2O_WATER27.xyz ├── 11_H_AE18.xyz ├── 11_HeHe_2p0_RG10.xyz ├── 11_HeHe_2p1_RG10.xyz ├── 11_HeHe_2p2_RG10.xyz ├── 11_HeHe_2p3_RG10.xyz ├── 11_HeHe_2p4_RG10.xyz ├── 11_HeHe_2p5_RG10.xyz ├── 11_HeHe_2p6_RG10.xyz ├── 11_HeHe_2p7_RG10.xyz ├── 11_HeHe_2p8_RG10.xyz ├── 11_HeHe_2p9_RG10.xyz ├── 11_HeHe_3p0_RG10.xyz ├── 11_HeHe_3p1_RG10.xyz ├── 11_HeHe_3p2_RG10.xyz ├── 11_HeHe_3p3_RG10.xyz ├── 11_HeHe_3p4_RG10.xyz ├── 11_HeHe_3p5_RG10.xyz ├── 11_HeHe_3p6_RG10.xyz ├── 11_HeHe_3p7_RG10.xyz ├── 11_HeHe_3p8_RG10.xyz ├── 11_HeHe_3p9_RG10.xyz ├── 11_HeHe_4p0_RG10.xyz ├── 11_HeHe_4p1_RG10.xyz ├── 11_HeHe_4p2_RG10.xyz ├── 11_HeHe_4p3_RG10.xyz ├── 11_HeHe_4p4_RG10.xyz ├── 11_HeHe_4p5_RG10.xyz ├── 11_HeHe_4p6_RG10.xyz ├── 11_HeHe_4p7_RG10.xyz ├── 11_HeHe_4p8_RG10.xyz ├── 11_HeHe_4p9_RG10.xyz ├── 11_HeHe_5p0_RG10.xyz ├── 11_HeHe_5p1_RG10.xyz ├── 11_HeHe_5p2_RG10.xyz ├── 11_HeHe_5p3_RG10.xyz ├── 11_HeHe_5p4_RG10.xyz ├── 11_HeHe_5p5_RG10.xyz ├── 11_HeHe_5p6_RG10.xyz ├── 11_HeHe_5p7_RG10.xyz ├── 11_HeHe_5p8_RG10.xyz ├── 11_HeHe_5p9_RG10.xyz ├── 11_HeHe_6p0_RG10.xyz ├── 11_HeHe_6p1_RG10.xyz ├── 11_HeHe_6p2_RG10.xyz ├── 11_HeHe_6p3_RG10.xyz ├── 11_HeHe_6p4_RG10.xyz ├── 11_HeHe_6p5_RG10.xyz ├── 11_HeHe_6p6_RG10.xyz ├── 11_HeHe_6p7_RG10.xyz ├── 11_HeHe_6p8_RG10.xyz ├── 11_HeHe_6p9_RG10.xyz ├── 11_HeHe_7p0_RG10.xyz ├── 11_HeHe_7p1_RG10.xyz ├── 11_HeHe_7p2_RG10.xyz ├── 11_HeHe_7p3_RG10.xyz ├── 11_HeHe_7p4_RG10.xyz ├── 11_HeHe_7p5_RG10.xyz ├── 11_HeHe_7p6_RG10.xyz ├── 11_HeHe_7p7_RG10.xyz ├── 11_HeHe_7p8_RG10.xyz ├── 11_HeHe_7p9_RG10.xyz ├── 11_HeHe_8p0_RG10.xyz ├── 11_He_RG10.xyz ├── 11_Isomer1_FmH2O10.xyz ├── 11_Isomer1_Styrene45.xyz ├── 11_Isomer1_mon10_FmH2O10.xyz ├── 11_Isomer1_mon11_FmH2O10.xyz ├── 11_Isomer1_mon1_FmH2O10.xyz ├── 11_Isomer1_mon2_FmH2O10.xyz ├── 11_Isomer1_mon3_FmH2O10.xyz ├── 11_Isomer1_mon4_FmH2O10.xyz ├── 11_Isomer1_mon5_FmH2O10.xyz ├── 11_Isomer1_mon6_FmH2O10.xyz ├── 11_Isomer1_mon7_FmH2O10.xyz ├── 11_Isomer1_mon8_FmH2O10.xyz ├── 11_Isomer1_mon9_FmH2O10.xyz ├── 11_Li+_H2O_dim_CHB6.xyz ├── 11_Li+_H2O_monA_CHB6.xyz ├── 11_Li+_H2O_monB_CHB6.xyz ├── 11_NH2Br_HNBrBDE18.xyz ├── 11_NH3_CEPX33.xyz ├── 11_Reactant1_EIE22.xyz ├── 11_Rxn1_TS_0cat_WCPT27.xyz ├── 11_ala29-big_dim_HSG.xyz ├── 11_ala29-big_monA_HSG.xyz ├── 11_ala29-big_monB_HSG.xyz ├── 11_boat-a_H2O16Rel5.xyz ├── 11_c1_BSR36.xyz ├── 11_c2h4_BH76.xyz ├── 11_ch3oh_ch3sch3_cs_dim_DS14.xyz ├── 11_ch3oh_ch3sch3_cs_monA_DS14.xyz ├── 11_ch3oh_ch3sch3_cs_monB_DS14.xyz ├── 11_conf_aa_Melatonin52.xyz ├── 11_formaldehyde-ethene_0p9_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p0_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p0_monA_A21x12.xyz ├── 11_formaldehyde-ethene_1p0_monB_A21x12.xyz ├── 11_formaldehyde-ethene_1p1_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p2_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p3_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p4_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p5_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p6_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p7_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p8_dim_A21x12.xyz ├── 11_formaldehyde-ethene_1p9_dim_A21x12.xyz ├── 11_formaldehyde-ethene_2p0_dim_A21x12.xyz ├── 11_isomer1_H2O20Bind10.xyz ├── 11_isomer1_mon10_H2O20Bind10.xyz ├── 11_isomer1_mon11_H2O20Bind10.xyz ├── 11_isomer1_mon12_H2O20Bind10.xyz ├── 11_isomer1_mon13_H2O20Bind10.xyz ├── 11_isomer1_mon14_H2O20Bind10.xyz ├── 11_isomer1_mon15_H2O20Bind10.xyz ├── 11_isomer1_mon16_H2O20Bind10.xyz ├── 11_isomer1_mon17_H2O20Bind10.xyz ├── 11_isomer1_mon18_H2O20Bind10.xyz ├── 11_isomer1_mon19_H2O20Bind10.xyz ├── 11_isomer1_mon1_H2O20Bind10.xyz ├── 11_isomer1_mon20_H2O20Bind10.xyz ├── 11_isomer1_mon2_H2O20Bind10.xyz ├── 11_isomer1_mon3_H2O20Bind10.xyz ├── 11_isomer1_mon4_H2O20Bind10.xyz ├── 11_isomer1_mon5_H2O20Bind10.xyz ├── 11_isomer1_mon6_H2O20Bind10.xyz ├── 11_isomer1_mon7_H2O20Bind10.xyz ├── 11_isomer1_mon8_H2O20Bind10.xyz ├── 11_isomer1_mon9_H2O20Bind10.xyz ├── 11_methane_Alk44.xyz ├── 11_prism_H2O6Bind8.xyz ├── 11_prism_mon1_H2O6Bind8.xyz ├── 11_prism_mon2_H2O6Bind8.xyz ├── 11_prism_mon3_H2O6Bind8.xyz ├── 11_prism_mon4_H2O6Bind8.xyz ├── 11_prism_mon5_H2O6Bind8.xyz ├── 11_prism_mon6_H2O6Bind8.xyz ├── 11_propane_dim_AlkBind12.xyz ├── 11_propane_monA_AlkBind12.xyz ├── 11_propane_monB_AlkBind12.xyz ├── 11a_isoxazole_dimAB_3B-69.xyz ├── 11a_isoxazole_dimAC_3B-69.xyz ├── 11a_isoxazole_dimBC_3B-69.xyz ├── 11a_isoxazole_monA_3B-69.xyz ├── 11a_isoxazole_monB_3B-69.xyz ├── 11a_isoxazole_monC_3B-69.xyz ├── 11a_isoxazole_trim_3B-69.xyz ├── 11b_isoxazole_dimAB_3B-69.xyz ├── 11b_isoxazole_dimAC_3B-69.xyz ├── 11b_isoxazole_dimBC_3B-69.xyz ├── 11b_isoxazole_monA_3B-69.xyz ├── 11b_isoxazole_monB_3B-69.xyz ├── 11b_isoxazole_monC_3B-69.xyz ├── 11b_isoxazole_trim_3B-69.xyz ├── 11c_isoxazole_dimAB_3B-69.xyz ├── 11c_isoxazole_dimAC_3B-69.xyz ├── 11c_isoxazole_dimBC_3B-69.xyz ├── 11c_isoxazole_monA_3B-69.xyz ├── 11c_isoxazole_monB_3B-69.xyz ├── 11c_isoxazole_monC_3B-69.xyz ├── 11c_isoxazole_trim_3B-69.xyz ├── 11prod1_CR20.xyz ├── 11prod2_CR20.xyz ├── 11prod_DIE60.xyz ├── 11react_CR20.xyz ├── 11react_CRBH20.xyz ├── 11react_DIE60.xyz ├── 11ts_CRBH20.xyz ├── 120_Aspartic-acid_xba_YMPJ519.xyz ├── 120_BzBz_PD34-0p4_dim_NBC10.xyz ├── 120_bh3_W4-11.xyz ├── 121_Aspartic-acid_xbb_YMPJ519.xyz ├── 121_BzBz_PD34-0p6_dim_NBC10.xyz ├── 121_bh_W4-11.xyz ├── 122_Aspartic-acid_xbc_YMPJ519.xyz ├── 122_BzBz_PD34-0p8_dim_NBC10.xyz ├── 122_bhf2_W4-11.xyz ├── 123_Aspartic-acid_xbd_YMPJ519.xyz ├── 123_BzBz_PD34-1p0_dim_NBC10.xyz ├── 123_bn3pi_W4-11.xyz ├── 124_Aspartic-acid_xbe_YMPJ519.xyz ├── 124_BzBz_PD34-1p2_dim_NBC10.xyz ├── 124_bn_W4-11.xyz ├── 125_Aspartic-acid_xbf_YMPJ519.xyz ├── 125_BzBz_PD34-1p4_dim_NBC10.xyz ├── 125_c2_W4-11.xyz ├── 126_Aspartic-acid_xbg_YMPJ519.xyz ├── 126_BzBz_PD34-1p5_dim_NBC10.xyz ├── 126_c2h2_W4-11.xyz ├── 127_Aspartic-acid_xbh_YMPJ519.xyz ├── 127_BzBz_PD34-1p6_dim_NBC10.xyz ├── 127_c2h3f_W4-11.xyz ├── 128_Aspartic-acid_xbi_YMPJ519.xyz ├── 128_BzBz_PD34-1p7_dim_NBC10.xyz ├── 128_c2h4_W4-11.xyz ├── 129_Aspartic-acid_xbj_YMPJ519.xyz ├── 129_BzBz_PD34-1p8_dim_NBC10.xyz ├── 129_c2h5f_W4-11.xyz ├── 12_02r_BHPERI26.xyz ├── 12_080-000-TS_Pentane14.xyz ├── 12_10_CYCONF.xyz ├── 12_12_G21IP.xyz ├── 12_144_dim_IL16.xyz ├── 12_144_monA_IL16.xyz ├── 12_144_monB_IL16.xyz ├── 12_2NH3_CEPX33.xyz ├── 12_Alanine_xac_YMPJ519.xyz ├── 12_Ar-HF_dim_NC15.xyz ├── 12_Ar-HF_monA_NC15.xyz ├── 12_Ar-HF_monB_NC15.xyz ├── 12_B2_Butanediol65.xyz ├── 12_BCl3PMe3_NBPRC.xyz ├── 12_B_T_ACONF.xyz ├── 12_Benzene_HF_2p800_BzDC215.xyz ├── 12_Benzene_HF_2p900_BzDC215.xyz ├── 12_Benzene_HF_3p000_BzDC215.xyz ├── 12_Benzene_HF_3p100_BzDC215.xyz ├── 12_Benzene_HF_3p150_BzDC215.xyz ├── 12_Benzene_HF_3p200_BzDC215.xyz ├── 12_Benzene_HF_3p250_BzDC215.xyz ├── 12_Benzene_HF_3p300_BzDC215.xyz ├── 12_Benzene_HF_3p400_BzDC215.xyz ├── 12_Benzene_HF_3p500_BzDC215.xyz ├── 12_Benzene_HF_3p600_BzDC215.xyz ├── 12_Benzene_HF_3p700_BzDC215.xyz ├── 12_Benzene_HF_3p800_BzDC215.xyz ├── 12_Benzene_HF_3p900_BzDC215.xyz ├── 12_Benzene_HF_4p000_BzDC215.xyz ├── 12_Benzene_HF_4p250_BzDC215.xyz ├── 12_Benzene_HF_4p500_BzDC215.xyz ├── 12_Benzene_HF_4p750_BzDC215.xyz ├── 12_Benzene_HF_5p000_BzDC215.xyz ├── 12_Benzene_HF_5p500_BzDC215.xyz ├── 12_Benzene_HF_6p000_BzDC215.xyz ├── 12_Benzene_HF_6p500_BzDC215.xyz ├── 12_Benzene_HF_7p000_BzDC215.xyz ├── 12_Benzene_HF_monA_BzDC215.xyz ├── 12_Benzene_HF_monB_BzDC215.xyz ├── 12_Br-_ClF_dim_Bauza30.xyz ├── 12_Br-_ClF_monA_Bauza30.xyz ├── 12_Br-_ClF_monB_Bauza30.xyz ├── 12_Br2NCH_XB18.xyz ├── 12_C4H4N2_CO2_S_dim_CO2Nitrogen16.xyz ├── 12_C4H4N2_CO2_S_monA_CO2Nitrogen16.xyz ├── 12_C4H4N2_CO2_S_monB_CO2Nitrogen16.xyz ├── 12_C6H6_Platonic24.xyz ├── 12_CH4_H2O_CH__O_dim_HW30.xyz ├── 12_CH4_H2O_CH__O_monA_HW30.xyz ├── 12_CH4_H2O_CH__O_monB_HW30.xyz ├── 12_CNH2O_HB49.xyz ├── 12_C_EA13.xyz ├── 12_C_IP13.xyz ├── 12_ClF-B_dim_CT20.xyz ├── 12_ClF-B_monA_CT20.xyz ├── 12_ClF-B_monB_CT20.xyz ├── 12_EA_10n_G21EA.xyz ├── 12_F-_H2O_dim_AHB21.xyz ├── 12_F-_H2O_monA_AHB21.xyz ├── 12_F-_H2O_monB_AHB21.xyz ├── 12_H2O20_H2O20Bind4.xyz ├── 12_H2O2Cl_HW6Cl.xyz ├── 12_H2O2Cl_mon1_HW6Cl.xyz ├── 12_H2O2Cl_mon2_HW6Cl.xyz ├── 12_H2O2Cl_mon3_HW6Cl.xyz ├── 12_H2O2F_HW6F.xyz ├── 12_H2O2F_mon1_HW6F.xyz ├── 12_H2O2F_mon2_HW6F.xyz ├── 12_H2O2F_mon3_HW6F.xyz ├── 12_H2O2_WATER27.xyz ├── 12_HF_TA13.xyz ├── 12_HeNe_2p0_RG10.xyz ├── 12_HeNe_2p1_RG10.xyz ├── 12_HeNe_2p2_RG10.xyz ├── 12_HeNe_2p3_RG10.xyz ├── 12_HeNe_2p4_RG10.xyz ├── 12_HeNe_2p5_RG10.xyz ├── 12_HeNe_2p6_RG10.xyz ├── 12_HeNe_2p7_RG10.xyz ├── 12_HeNe_2p8_RG10.xyz ├── 12_HeNe_2p9_RG10.xyz ├── 12_HeNe_3p0_RG10.xyz ├── 12_HeNe_3p1_RG10.xyz ├── 12_HeNe_3p2_RG10.xyz ├── 12_HeNe_3p3_RG10.xyz ├── 12_HeNe_3p4_RG10.xyz ├── 12_HeNe_3p5_RG10.xyz ├── 12_HeNe_3p6_RG10.xyz ├── 12_HeNe_3p7_RG10.xyz ├── 12_HeNe_3p8_RG10.xyz ├── 12_HeNe_3p9_RG10.xyz ├── 12_HeNe_4p0_RG10.xyz ├── 12_HeNe_4p1_RG10.xyz ├── 12_HeNe_4p2_RG10.xyz ├── 12_HeNe_4p3_RG10.xyz ├── 12_HeNe_4p4_RG10.xyz ├── 12_HeNe_4p5_RG10.xyz ├── 12_HeNe_4p6_RG10.xyz ├── 12_HeNe_4p7_RG10.xyz ├── 12_HeNe_4p8_RG10.xyz ├── 12_HeNe_4p9_RG10.xyz ├── 12_HeNe_5p0_RG10.xyz ├── 12_HeNe_5p1_RG10.xyz ├── 12_HeNe_5p2_RG10.xyz ├── 12_HeNe_5p3_RG10.xyz ├── 12_HeNe_5p4_RG10.xyz ├── 12_HeNe_5p5_RG10.xyz ├── 12_HeNe_5p6_RG10.xyz ├── 12_HeNe_5p7_RG10.xyz ├── 12_HeNe_5p8_RG10.xyz ├── 12_HeNe_5p9_RG10.xyz ├── 12_HeNe_6p0_RG10.xyz ├── 12_HeNe_6p1_RG10.xyz ├── 12_HeNe_6p2_RG10.xyz ├── 12_HeNe_6p3_RG10.xyz ├── 12_HeNe_6p4_RG10.xyz ├── 12_HeNe_6p5_RG10.xyz ├── 12_HeNe_6p6_RG10.xyz ├── 12_HeNe_6p7_RG10.xyz ├── 12_HeNe_6p8_RG10.xyz ├── 12_HeNe_6p9_RG10.xyz ├── 12_HeNe_7p0_RG10.xyz ├── 12_HeNe_7p1_RG10.xyz ├── 12_HeNe_7p2_RG10.xyz ├── 12_HeNe_7p3_RG10.xyz ├── 12_HeNe_7p4_RG10.xyz ├── 12_HeNe_7p5_RG10.xyz ├── 12_HeNe_7p6_RG10.xyz ├── 12_HeNe_7p7_RG10.xyz ├── 12_HeNe_7p8_RG10.xyz ├── 12_HeNe_7p9_RG10.xyz ├── 12_HeNe_8p0_RG10.xyz ├── 12_He_AE18.xyz ├── 12_Isomer2_FmH2O10.xyz ├── 12_Isomer2_Styrene45.xyz ├── 12_Isomer2_mon10_FmH2O10.xyz ├── 12_Isomer2_mon11_FmH2O10.xyz ├── 12_Isomer2_mon1_FmH2O10.xyz ├── 12_Isomer2_mon2_FmH2O10.xyz ├── 12_Isomer2_mon3_FmH2O10.xyz ├── 12_Isomer2_mon4_FmH2O10.xyz ├── 12_Isomer2_mon5_FmH2O10.xyz ├── 12_Isomer2_mon6_FmH2O10.xyz ├── 12_Isomer2_mon7_FmH2O10.xyz ├── 12_Isomer2_mon8_FmH2O10.xyz ├── 12_Isomer2_mon9_FmH2O10.xyz ├── 12_NCH_FBr_XB51.xyz ├── 12_NH2rad_HNBrBDE18.xyz ├── 12_Na+_H2O_dim_CHB6.xyz ├── 12_Na+_H2O_monA_CHB6.xyz ├── 12_Na+_H2O_monB_CHB6.xyz ├── 12_Ne_RG10.xyz ├── 12_Product1_EIE22.xyz ├── 12_Rxn2_TS_0cat_WCPT27.xyz ├── 12_ala128-small_dim_HSG.xyz ├── 12_ala128-small_monA_HSG.xyz ├── 12_ala128-small_monB_HSG.xyz ├── 12_boat-b_H2O16Rel5.xyz ├── 12_butane_dim_AlkBind12.xyz ├── 12_butane_monA_AlkBind12.xyz ├── 12_butane_monB_AlkBind12.xyz ├── 12_c2_BSR36.xyz ├── 12_c2h5_lower_BH76.xyz ├── 12_cage_H2O6Bind8.xyz ├── 12_cage_mon1_H2O6Bind8.xyz ├── 12_cage_mon2_H2O6Bind8.xyz ├── 12_cage_mon3_H2O6Bind8.xyz ├── 12_cage_mon4_H2O6Bind8.xyz ├── 12_cage_mon5_H2O6Bind8.xyz ├── 12_cage_mon6_H2O6Bind8.xyz ├── 12_ch3sch3_benzene_c2v_dim_DS14.xyz ├── 12_ch3sch3_benzene_c2v_monA_DS14.xyz ├── 12_ch3sch3_benzene_c2v_monB_DS14.xyz ├── 12_conf_ac_Melatonin52.xyz ├── 12_ethane_Alk44.xyz ├── 12_ethyne-dimer_0p9_dim_A21x12.xyz ├── 12_ethyne-dimer_1p0_dim_A21x12.xyz ├── 12_ethyne-dimer_1p0_monA_A21x12.xyz ├── 12_ethyne-dimer_1p0_monB_A21x12.xyz ├── 12_ethyne-dimer_1p1_dim_A21x12.xyz ├── 12_ethyne-dimer_1p2_dim_A21x12.xyz ├── 12_ethyne-dimer_1p3_dim_A21x12.xyz ├── 12_ethyne-dimer_1p4_dim_A21x12.xyz ├── 12_ethyne-dimer_1p5_dim_A21x12.xyz ├── 12_ethyne-dimer_1p6_dim_A21x12.xyz ├── 12_ethyne-dimer_1p7_dim_A21x12.xyz ├── 12_ethyne-dimer_1p8_dim_A21x12.xyz ├── 12_ethyne-dimer_1p9_dim_A21x12.xyz ├── 12_ethyne-dimer_2p0_dim_A21x12.xyz ├── 12_isomer2_H2O20Bind10.xyz ├── 12_isomer2_mon10_H2O20Bind10.xyz ├── 12_isomer2_mon11_H2O20Bind10.xyz ├── 12_isomer2_mon12_H2O20Bind10.xyz ├── 12_isomer2_mon13_H2O20Bind10.xyz ├── 12_isomer2_mon14_H2O20Bind10.xyz ├── 12_isomer2_mon15_H2O20Bind10.xyz ├── 12_isomer2_mon16_H2O20Bind10.xyz ├── 12_isomer2_mon17_H2O20Bind10.xyz ├── 12_isomer2_mon18_H2O20Bind10.xyz ├── 12_isomer2_mon19_H2O20Bind10.xyz ├── 12_isomer2_mon1_H2O20Bind10.xyz ├── 12_isomer2_mon20_H2O20Bind10.xyz ├── 12_isomer2_mon2_H2O20Bind10.xyz ├── 12_isomer2_mon3_H2O20Bind10.xyz ├── 12_isomer2_mon4_H2O20Bind10.xyz ├── 12_isomer2_mon5_H2O20Bind10.xyz ├── 12_isomer2_mon6_H2O20Bind10.xyz ├── 12_isomer2_mon7_H2O20Bind10.xyz ├── 12_isomer2_mon8_H2O20Bind10.xyz ├── 12_isomer2_mon9_H2O20Bind10.xyz ├── 12a_pyrazole_dimAB_3B-69.xyz ├── 12a_pyrazole_dimAC_3B-69.xyz ├── 12a_pyrazole_dimBC_3B-69.xyz ├── 12a_pyrazole_monA_3B-69.xyz ├── 12a_pyrazole_monB_3B-69.xyz ├── 12a_pyrazole_monC_3B-69.xyz ├── 12a_pyrazole_trim_3B-69.xyz ├── 12b_pyrazole_dimAB_3B-69.xyz ├── 12b_pyrazole_dimAC_3B-69.xyz ├── 12b_pyrazole_dimBC_3B-69.xyz ├── 12b_pyrazole_monA_3B-69.xyz ├── 12b_pyrazole_monB_3B-69.xyz ├── 12b_pyrazole_monC_3B-69.xyz ├── 12b_pyrazole_trim_3B-69.xyz ├── 12c_pyrazole_dimAB_3B-69.xyz ├── 12c_pyrazole_dimAC_3B-69.xyz ├── 12c_pyrazole_dimBC_3B-69.xyz ├── 12c_pyrazole_monA_3B-69.xyz ├── 12c_pyrazole_monB_3B-69.xyz ├── 12c_pyrazole_monC_3B-69.xyz ├── 12c_pyrazole_trim_3B-69.xyz ├── 12prod1_CR20.xyz ├── 12prod2_CR20.xyz ├── 12prod_DIE60.xyz ├── 12react_CR20.xyz ├── 12react_CRBH20.xyz ├── 12react_DIE60.xyz ├── 12ts_CRBH20.xyz ├── 130_Aspartic-acid_xbk_YMPJ519.xyz ├── 130_BzBz_PD34-1p9_dim_NBC10.xyz ├── 130_c2h6_W4-11.xyz ├── 131_BzBz_PD34-2p0_dim_NBC10.xyz ├── 131_Cysteine_xab_YMPJ519.xyz ├── 131_cch_W4-11.xyz ├── 132_BzBz_PD34-2p2_dim_NBC10.xyz ├── 132_Cysteine_xac_YMPJ519.xyz ├── 132_ccl2_W4-11.xyz ├── 133_BzBz_PD34-2p4_dim_NBC10.xyz ├── 133_Cysteine_xad_YMPJ519.xyz ├── 133_c_W4-11.xyz ├── 134_BzBz_PD34-2p6_dim_NBC10.xyz ├── 134_Cysteine_xae_YMPJ519.xyz ├── 134_cf2_W4-11.xyz ├── 135_BzBz_PD34-2p8_dim_NBC10.xyz ├── 135_Cysteine_xaf_YMPJ519.xyz ├── 135_cf4_W4-11.xyz ├── 136_BzBz_PD34-3p0_dim_NBC10.xyz ├── 136_Cysteine_xag_YMPJ519.xyz ├── 136_cf_W4-11.xyz ├── 137_BzBz_PD36-0p2_dim_NBC10.xyz ├── 137_BzBz_PD36-0p2_monA_NBC10.xyz ├── 137_BzBz_PD36-0p2_monB_NBC10.xyz ├── 137_Cysteine_xah_YMPJ519.xyz ├── 137_ch2c_W4-11.xyz ├── 138_BzBz_PD36-0p4_dim_NBC10.xyz ├── 138_Cysteine_xai_YMPJ519.xyz ├── 138_ch2ch_W4-11.xyz ├── 139_BzBz_PD36-0p6_dim_NBC10.xyz ├── 139_Cysteine_xaj_YMPJ519.xyz ├── 139_ch2f2_W4-11.xyz ├── 13_02ts_BHPERI26.xyz ├── 13_11_CYCONF.xyz ├── 13_120-000-SP_Pentane14.xyz ├── 13_13_G21IP.xyz ├── 13_147_dim_IL16.xyz ├── 13_147_monA_IL16.xyz ├── 13_147_monB_IL16.xyz ├── 13_3NH3_cyc_CEPX33.xyz ├── 13_Alanine_xad_YMPJ519.xyz ├── 13_Ar_RG10.xyz ├── 13_B3_Butanediol65.xyz ├── 13_BF3_NBPRC.xyz ├── 13_BH2_TA13.xyz ├── 13_Benzene_H2O_2p800_BzDC215.xyz ├── 13_Benzene_H2O_2p900_BzDC215.xyz ├── 13_Benzene_H2O_3p000_BzDC215.xyz ├── 13_Benzene_H2O_3p100_BzDC215.xyz ├── 13_Benzene_H2O_3p200_BzDC215.xyz ├── 13_Benzene_H2O_3p250_BzDC215.xyz ├── 13_Benzene_H2O_3p300_BzDC215.xyz ├── 13_Benzene_H2O_3p350_BzDC215.xyz ├── 13_Benzene_H2O_3p400_BzDC215.xyz ├── 13_Benzene_H2O_3p500_BzDC215.xyz ├── 13_Benzene_H2O_3p600_BzDC215.xyz ├── 13_Benzene_H2O_3p700_BzDC215.xyz ├── 13_Benzene_H2O_3p800_BzDC215.xyz ├── 13_Benzene_H2O_3p900_BzDC215.xyz ├── 13_Benzene_H2O_4p000_BzDC215.xyz ├── 13_Benzene_H2O_4p250_BzDC215.xyz ├── 13_Benzene_H2O_4p500_BzDC215.xyz ├── 13_Benzene_H2O_4p750_BzDC215.xyz ├── 13_Benzene_H2O_5p000_BzDC215.xyz ├── 13_Benzene_H2O_5p500_BzDC215.xyz ├── 13_Benzene_H2O_6p000_BzDC215.xyz ├── 13_Benzene_H2O_6p500_BzDC215.xyz ├── 13_Benzene_H2O_7p000_BzDC215.xyz ├── 13_Benzene_H2O_monA_BzDC215.xyz ├── 13_Benzene_H2O_monB_BzDC215.xyz ├── 13_Br2OCH2_XB18.xyz ├── 13_C2H6_H2O_CH__O_dim_HW30.xyz ├── 13_C2H6_H2O_CH__O_monA_HW30.xyz ├── 13_C2H6_H2O_CH__O_monB_HW30.xyz ├── 13_C3-He_dim_NC15.xyz ├── 13_C3-He_monA_NC15.xyz ├── 13_C3-He_monB_NC15.xyz ├── 13_C5H5N_CO2_IP_dim_CO2Nitrogen16.xyz ├── 13_C5H5N_CO2_IP_monA_CO2Nitrogen16.xyz ├── 13_C5H5N_CO2_IP_monB_CO2Nitrogen16.xyz ├── 13_C8H8_Platonic24.xyz ├── 13_CN_HB49.xyz ├── 13_Cl-_BrF_dim_Bauza30.xyz ├── 13_Cl-_BrF_monA_Bauza30.xyz ├── 13_Cl-_BrF_monB_Bauza30.xyz ├── 13_Cl2+_IP13.xyz ├── 13_Cl2-_EA13.xyz ├── 13_ClF-C_dim_CT20.xyz ├── 13_ClF-C_monA_CT20.xyz ├── 13_ClF-C_monB_CT20.xyz ├── 13_EA_11_G21EA.xyz ├── 13_F-_HF_dim_AHB21.xyz ├── 13_F-_HF_monA_AHB21.xyz ├── 13_F-_HF_monB_AHB21.xyz ├── 13_H2O20es_H2O20Bind4.xyz ├── 13_H2O3Cl_HW6Cl.xyz ├── 13_H2O3Cl_mon1_HW6Cl.xyz ├── 13_H2O3Cl_mon2_HW6Cl.xyz ├── 13_H2O3Cl_mon3_HW6Cl.xyz ├── 13_H2O3Cl_mon4_HW6Cl.xyz ├── 13_H2O3F_HW6F.xyz ├── 13_H2O3F_mon1_HW6F.xyz ├── 13_H2O3F_mon2_HW6F.xyz ├── 13_H2O3F_mon3_HW6F.xyz ├── 13_H2O3F_mon4_HW6F.xyz ├── 13_H2O3_WATER27.xyz ├── 13_H_ggg_ACONF.xyz ├── 13_HeAr_2p2_RG10.xyz ├── 13_HeAr_2p3_RG10.xyz ├── 13_HeAr_2p4_RG10.xyz ├── 13_HeAr_2p5_RG10.xyz ├── 13_HeAr_2p6_RG10.xyz ├── 13_HeAr_2p7_RG10.xyz ├── 13_HeAr_2p8_RG10.xyz ├── 13_HeAr_2p9_RG10.xyz ├── 13_HeAr_3p0_RG10.xyz ├── 13_HeAr_3p1_RG10.xyz ├── 13_HeAr_3p2_RG10.xyz ├── 13_HeAr_3p3_RG10.xyz ├── 13_HeAr_3p4_RG10.xyz ├── 13_HeAr_3p5_RG10.xyz ├── 13_HeAr_3p6_RG10.xyz ├── 13_HeAr_3p7_RG10.xyz ├── 13_HeAr_3p8_RG10.xyz ├── 13_HeAr_3p9_RG10.xyz ├── 13_HeAr_4p0_RG10.xyz ├── 13_HeAr_4p1_RG10.xyz ├── 13_HeAr_4p2_RG10.xyz ├── 13_HeAr_4p3_RG10.xyz ├── 13_HeAr_4p4_RG10.xyz ├── 13_HeAr_4p5_RG10.xyz ├── 13_HeAr_4p6_RG10.xyz ├── 13_HeAr_4p7_RG10.xyz ├── 13_HeAr_4p8_RG10.xyz ├── 13_HeAr_4p9_RG10.xyz ├── 13_HeAr_5p0_RG10.xyz ├── 13_HeAr_5p1_RG10.xyz ├── 13_HeAr_5p2_RG10.xyz ├── 13_HeAr_5p3_RG10.xyz ├── 13_HeAr_5p4_RG10.xyz ├── 13_HeAr_5p5_RG10.xyz ├── 13_HeAr_5p6_RG10.xyz ├── 13_HeAr_5p7_RG10.xyz ├── 13_HeAr_5p8_RG10.xyz ├── 13_HeAr_5p9_RG10.xyz ├── 13_HeAr_6p0_RG10.xyz ├── 13_HeAr_6p1_RG10.xyz ├── 13_HeAr_6p2_RG10.xyz ├── 13_HeAr_6p3_RG10.xyz ├── 13_HeAr_6p4_RG10.xyz ├── 13_HeAr_6p5_RG10.xyz ├── 13_HeAr_6p6_RG10.xyz ├── 13_HeAr_6p7_RG10.xyz ├── 13_HeAr_6p8_RG10.xyz ├── 13_HeAr_6p9_RG10.xyz ├── 13_HeAr_7p0_RG10.xyz ├── 13_HeAr_7p1_RG10.xyz ├── 13_HeAr_7p2_RG10.xyz ├── 13_HeAr_7p3_RG10.xyz ├── 13_HeAr_7p4_RG10.xyz ├── 13_HeAr_7p5_RG10.xyz ├── 13_HeAr_7p6_RG10.xyz ├── 13_HeAr_7p7_RG10.xyz ├── 13_HeAr_7p8_RG10.xyz ├── 13_HeAr_7p9_RG10.xyz ├── 13_HeAr_8p0_RG10.xyz ├── 13_Isomer3_FmH2O10.xyz ├── 13_Isomer3_Styrene45.xyz ├── 13_Isomer3_mon10_FmH2O10.xyz ├── 13_Isomer3_mon11_FmH2O10.xyz ├── 13_Isomer3_mon1_FmH2O10.xyz ├── 13_Isomer3_mon2_FmH2O10.xyz ├── 13_Isomer3_mon3_FmH2O10.xyz ├── 13_Isomer3_mon4_FmH2O10.xyz ├── 13_Isomer3_mon5_FmH2O10.xyz ├── 13_Isomer3_mon6_FmH2O10.xyz ├── 13_Isomer3_mon7_FmH2O10.xyz ├── 13_Isomer3_mon8_FmH2O10.xyz ├── 13_Isomer3_mon9_FmH2O10.xyz ├── 13_K+_H2O_dim_CHB6.xyz ├── 13_K+_H2O_monA_CHB6.xyz ├── 13_K+_H2O_monB_CHB6.xyz ├── 13_Li_AE18.xyz ├── 13_NCH_FCl_XB51.xyz ├── 13_NH3Br+_HNBrBDE18.xyz ├── 13_Reactant2_EIE22.xyz ├── 13_Rxn3_TS_0cat_WCPT27.xyz ├── 13_ammonia-ethene_0p9_dim_A21x12.xyz ├── 13_ammonia-ethene_1p0_dim_A21x12.xyz ├── 13_ammonia-ethene_1p0_monA_A21x12.xyz ├── 13_ammonia-ethene_1p0_monB_A21x12.xyz ├── 13_ammonia-ethene_1p1_dim_A21x12.xyz ├── 13_ammonia-ethene_1p2_dim_A21x12.xyz ├── 13_ammonia-ethene_1p3_dim_A21x12.xyz ├── 13_ammonia-ethene_1p4_dim_A21x12.xyz ├── 13_ammonia-ethene_1p5_dim_A21x12.xyz ├── 13_ammonia-ethene_1p6_dim_A21x12.xyz ├── 13_ammonia-ethene_1p7_dim_A21x12.xyz ├── 13_ammonia-ethene_1p8_dim_A21x12.xyz ├── 13_ammonia-ethene_1p9_dim_A21x12.xyz ├── 13_ammonia-ethene_2p0_dim_A21x12.xyz ├── 13_anti-boat_H2O16Rel5.xyz ├── 13_arg8_dim_HSG.xyz ├── 13_arg8_monA_HSG.xyz ├── 13_arg8_monB_HSG.xyz ├── 13_book-1_H2O6Bind8.xyz ├── 13_book-1_mon1_H2O6Bind8.xyz ├── 13_book-1_mon2_H2O6Bind8.xyz ├── 13_book-1_mon3_H2O6Bind8.xyz ├── 13_book-1_mon4_H2O6Bind8.xyz ├── 13_book-1_mon5_H2O6Bind8.xyz ├── 13_book-1_mon6_H2O6Bind8.xyz ├── 13_c2h5ts_BH76.xyz ├── 13_c2h6_BSR36.xyz ├── 13_ch3sh_benzene_cs_dim_DS14.xyz ├── 13_ch3sh_benzene_cs_monA_DS14.xyz ├── 13_ch3sh_benzene_cs_monB_DS14.xyz ├── 13_conf_ae_Melatonin52.xyz ├── 13_isomer3_H2O20Bind10.xyz ├── 13_isomer3_mon10_H2O20Bind10.xyz ├── 13_isomer3_mon11_H2O20Bind10.xyz ├── 13_isomer3_mon12_H2O20Bind10.xyz ├── 13_isomer3_mon13_H2O20Bind10.xyz ├── 13_isomer3_mon14_H2O20Bind10.xyz ├── 13_isomer3_mon15_H2O20Bind10.xyz ├── 13_isomer3_mon16_H2O20Bind10.xyz ├── 13_isomer3_mon17_H2O20Bind10.xyz ├── 13_isomer3_mon18_H2O20Bind10.xyz ├── 13_isomer3_mon19_H2O20Bind10.xyz ├── 13_isomer3_mon1_H2O20Bind10.xyz ├── 13_isomer3_mon20_H2O20Bind10.xyz ├── 13_isomer3_mon2_H2O20Bind10.xyz ├── 13_isomer3_mon3_H2O20Bind10.xyz ├── 13_isomer3_mon4_H2O20Bind10.xyz ├── 13_isomer3_mon5_H2O20Bind10.xyz ├── 13_isomer3_mon6_H2O20Bind10.xyz ├── 13_isomer3_mon7_H2O20Bind10.xyz ├── 13_isomer3_mon8_H2O20Bind10.xyz ├── 13_isomer3_mon9_H2O20Bind10.xyz ├── 13_pentane_dim_AlkBind12.xyz ├── 13_pentane_monA_AlkBind12.xyz ├── 13_pentane_monB_AlkBind12.xyz ├── 13_propane_Alk44.xyz ├── 13a_triazine_dimAB_3B-69.xyz ├── 13a_triazine_dimAC_3B-69.xyz ├── 13a_triazine_dimBC_3B-69.xyz ├── 13a_triazine_monA_3B-69.xyz ├── 13a_triazine_monB_3B-69.xyz ├── 13a_triazine_monC_3B-69.xyz ├── 13a_triazine_trim_3B-69.xyz ├── 13b_triazine_dimAB_3B-69.xyz ├── 13b_triazine_dimAC_3B-69.xyz ├── 13b_triazine_dimBC_3B-69.xyz ├── 13b_triazine_monA_3B-69.xyz ├── 13b_triazine_monB_3B-69.xyz ├── 13b_triazine_monC_3B-69.xyz ├── 13b_triazine_trim_3B-69.xyz ├── 13c_triazine_dimAB_3B-69.xyz ├── 13c_triazine_dimAC_3B-69.xyz ├── 13c_triazine_dimBC_3B-69.xyz ├── 13c_triazine_monA_3B-69.xyz ├── 13c_triazine_monB_3B-69.xyz ├── 13c_triazine_monC_3B-69.xyz ├── 13c_triazine_trim_3B-69.xyz ├── 13prod1_CR20.xyz ├── 13prod2_CR20.xyz ├── 13prod_DIE60.xyz ├── 13react_CR20.xyz ├── 13react_CRBH20.xyz ├── 13react_DIE60.xyz ├── 13ts_CRBH20.xyz ├── 140_BzBz_PD36-0p8_dim_NBC10.xyz ├── 140_Cysteine_xak_YMPJ519.xyz ├── 140_ch2nh2_W4-11.xyz ├── 141_BzBz_PD36-1p0_dim_NBC10.xyz ├── 141_Cysteine_xal_YMPJ519.xyz ├── 141_ch2nh_W4-11.xyz ├── 142_BzBz_PD36-1p2_dim_NBC10.xyz ├── 142_Cysteine_xam_YMPJ519.xyz ├── 142_ch2-sing_W4-11.xyz ├── 143_BzBz_PD36-1p4_dim_NBC10.xyz ├── 143_Cysteine_xan_YMPJ519.xyz ├── 143_ch2-trip_W4-11.xyz ├── 144_BzBz_PD36-1p5_dim_NBC10.xyz ├── 144_Cysteine_xao_YMPJ519.xyz ├── 144_ch3_W4-11.xyz ├── 145_BzBz_PD36-1p6_dim_NBC10.xyz ├── 145_Cysteine_xap_YMPJ519.xyz ├── 145_ch3f_W4-11.xyz ├── 146_BzBz_PD36-1p7_dim_NBC10.xyz ├── 146_Cysteine_xaq_YMPJ519.xyz ├── 146_ch3nh2_W4-11.xyz ├── 147_BzBz_PD36-1p8_dim_NBC10.xyz ├── 147_Cysteine_xar_YMPJ519.xyz ├── 147_ch3nh_W4-11.xyz ├── 148_BzBz_PD36-1p9_dim_NBC10.xyz ├── 148_Cysteine_xas_YMPJ519.xyz ├── 148_ch4_W4-11.xyz ├── 149_BzBz_PD36-2p0_dim_NBC10.xyz ├── 149_Cysteine_xat_YMPJ519.xyz ├── 149_c-hcoh_W4-11.xyz ├── 14_03r_BHPERI26.xyz ├── 14_120-070-TS_Pentane14.xyz ├── 14_137_G21IP.xyz ├── 14_148_dim_IL16.xyz ├── 14_148_monA_IL16.xyz ├── 14_148_monB_IL16.xyz ├── 14_2_CYCONF.xyz ├── 14_4444-a_H2O16Rel5.xyz ├── 14_4NH3_cyc_CEPX33.xyz ├── 14_Alanine_xae_YMPJ519.xyz ├── 14_B4_Butanediol65.xyz ├── 14_BF3PMe3_NBPRC.xyz ├── 14_Be_AE18.xyz ├── 14_Benzene_NH3_3p000_BzDC215.xyz ├── 14_Benzene_NH3_3p100_BzDC215.xyz ├── 14_Benzene_NH3_3p200_BzDC215.xyz ├── 14_Benzene_NH3_3p300_BzDC215.xyz ├── 14_Benzene_NH3_3p400_BzDC215.xyz ├── 14_Benzene_NH3_3p500_BzDC215.xyz ├── 14_Benzene_NH3_3p550_BzDC215.xyz ├── 14_Benzene_NH3_3p600_BzDC215.xyz ├── 14_Benzene_NH3_3p650_BzDC215.xyz ├── 14_Benzene_NH3_3p700_BzDC215.xyz ├── 14_Benzene_NH3_3p800_BzDC215.xyz ├── 14_Benzene_NH3_3p900_BzDC215.xyz ├── 14_Benzene_NH3_4p000_BzDC215.xyz ├── 14_Benzene_NH3_4p250_BzDC215.xyz ├── 14_Benzene_NH3_4p500_BzDC215.xyz ├── 14_Benzene_NH3_4p750_BzDC215.xyz ├── 14_Benzene_NH3_5p000_BzDC215.xyz ├── 14_Benzene_NH3_5p500_BzDC215.xyz ├── 14_Benzene_NH3_6p000_BzDC215.xyz ├── 14_Benzene_NH3_6p500_BzDC215.xyz ├── 14_Benzene_NH3_7p000_BzDC215.xyz ├── 14_Benzene_NH3_monA_BzDC215.xyz ├── 14_Benzene_NH3_monB_BzDC215.xyz ├── 14_Br-_BrF_dim_Bauza30.xyz ├── 14_Br-_BrF_monA_Bauza30.xyz ├── 14_Br-_BrF_monB_Bauza30.xyz ├── 14_C10H10_Platonic24.xyz ├── 14_C20CageD2h_C20C24.xyz ├── 14_C2H5_upper_BH76.xyz ├── 14_C2H6_H2O_OH__C_dim_HW30.xyz ├── 14_C2H6_H2O_OH__C_monA_HW30.xyz ├── 14_C2H6_H2O_OH__C_monB_HW30.xyz ├── 14_C5H5N_CO2_S_dim_CO2Nitrogen16.xyz ├── 14_C5H5N_CO2_S_monA_CO2Nitrogen16.xyz ├── 14_C5H5N_CO2_S_monB_CO2Nitrogen16.xyz ├── 14_CH3_TA13.xyz ├── 14_COHF_HB49.xyz ├── 14_Cl-_NH3_dim_AHB21.xyz ├── 14_Cl-_NH3_monA_AHB21.xyz ├── 14_Cl-_NH3_monB_AHB21.xyz ├── 14_Cl2_EA13.xyz ├── 14_Cl2_IP13.xyz ├── 14_ClF-D_dim_CT20.xyz ├── 14_ClF-D_monA_CT20.xyz ├── 14_ClF-D_monB_CT20.xyz ├── 14_EA_11n_G21EA.xyz ├── 14_H2-CO_dim_NC15.xyz ├── 14_H2-CO_monA_NC15.xyz ├── 14_H2-CO_monB_NC15.xyz ├── 14_H2O20fc_H2O20Bind4.xyz ├── 14_H2O4Cl_HW6Cl.xyz ├── 14_H2O4Cl_mon1_HW6Cl.xyz ├── 14_H2O4Cl_mon2_HW6Cl.xyz ├── 14_H2O4Cl_mon3_HW6Cl.xyz ├── 14_H2O4Cl_mon4_HW6Cl.xyz ├── 14_H2O4Cl_mon5_HW6Cl.xyz ├── 14_H2O4F_HW6F.xyz ├── 14_H2O4F_mon1_HW6F.xyz ├── 14_H2O4F_mon2_HW6F.xyz ├── 14_H2O4F_mon3_HW6F.xyz ├── 14_H2O4F_mon4_HW6F.xyz ├── 14_H2O4F_mon5_HW6F.xyz ├── 14_H2O4_WATER27.xyz ├── 14_H_g+t+g-_ACONF.xyz ├── 14_HeKr_2p3_RG10.xyz ├── 14_HeKr_2p4_RG10.xyz ├── 14_HeKr_2p5_RG10.xyz ├── 14_HeKr_2p6_RG10.xyz ├── 14_HeKr_2p7_RG10.xyz ├── 14_HeKr_2p8_RG10.xyz ├── 14_HeKr_2p9_RG10.xyz ├── 14_HeKr_3p0_RG10.xyz ├── 14_HeKr_3p1_RG10.xyz ├── 14_HeKr_3p2_RG10.xyz ├── 14_HeKr_3p3_RG10.xyz ├── 14_HeKr_3p4_RG10.xyz ├── 14_HeKr_3p5_RG10.xyz ├── 14_HeKr_3p6_RG10.xyz ├── 14_HeKr_3p7_RG10.xyz ├── 14_HeKr_3p8_RG10.xyz ├── 14_HeKr_3p9_RG10.xyz ├── 14_HeKr_4p0_RG10.xyz ├── 14_HeKr_4p1_RG10.xyz ├── 14_HeKr_4p2_RG10.xyz ├── 14_HeKr_4p3_RG10.xyz ├── 14_HeKr_4p4_RG10.xyz ├── 14_HeKr_4p5_RG10.xyz ├── 14_HeKr_4p6_RG10.xyz ├── 14_HeKr_4p7_RG10.xyz ├── 14_HeKr_4p8_RG10.xyz ├── 14_HeKr_4p9_RG10.xyz ├── 14_HeKr_5p0_RG10.xyz ├── 14_HeKr_5p1_RG10.xyz ├── 14_HeKr_5p2_RG10.xyz ├── 14_HeKr_5p3_RG10.xyz ├── 14_HeKr_5p4_RG10.xyz ├── 14_HeKr_5p5_RG10.xyz ├── 14_HeKr_5p6_RG10.xyz ├── 14_HeKr_5p7_RG10.xyz ├── 14_HeKr_5p8_RG10.xyz ├── 14_HeKr_5p9_RG10.xyz ├── 14_HeKr_6p0_RG10.xyz ├── 14_HeKr_6p1_RG10.xyz ├── 14_HeKr_6p2_RG10.xyz ├── 14_HeKr_6p3_RG10.xyz ├── 14_HeKr_6p4_RG10.xyz ├── 14_HeKr_6p5_RG10.xyz ├── 14_HeKr_6p6_RG10.xyz ├── 14_HeKr_6p7_RG10.xyz ├── 14_HeKr_6p8_RG10.xyz ├── 14_HeKr_6p9_RG10.xyz ├── 14_HeKr_7p0_RG10.xyz ├── 14_HeKr_7p1_RG10.xyz ├── 14_HeKr_7p2_RG10.xyz ├── 14_HeKr_7p3_RG10.xyz ├── 14_HeKr_7p4_RG10.xyz ├── 14_HeKr_7p5_RG10.xyz ├── 14_HeKr_7p6_RG10.xyz ├── 14_HeKr_7p7_RG10.xyz ├── 14_HeKr_7p8_RG10.xyz ├── 14_HeKr_7p9_RG10.xyz ├── 14_HeKr_8p0_RG10.xyz ├── 14_Isomer4_FmH2O10.xyz ├── 14_Isomer4_Styrene45.xyz ├── 14_Isomer4_mon10_FmH2O10.xyz ├── 14_Isomer4_mon11_FmH2O10.xyz ├── 14_Isomer4_mon1_FmH2O10.xyz ├── 14_Isomer4_mon2_FmH2O10.xyz ├── 14_Isomer4_mon3_FmH2O10.xyz ├── 14_Isomer4_mon4_FmH2O10.xyz ├── 14_Isomer4_mon5_FmH2O10.xyz ├── 14_Isomer4_mon6_FmH2O10.xyz ├── 14_Isomer4_mon7_FmH2O10.xyz ├── 14_Isomer4_mon8_FmH2O10.xyz ├── 14_Isomer4_mon9_FmH2O10.xyz ├── 14_Kr_RG10.xyz ├── 14_Li+_C6H6_dim_CHB6.xyz ├── 14_Li+_C6H6_monA_CHB6.xyz ├── 14_Li+_C6H6_monB_CHB6.xyz ├── 14_NCH_NBS_XB51.xyz ├── 14_NH3rad+_HNBrBDE18.xyz ├── 14_Product2_EIE22.xyz ├── 14_Rxn4_TS_0cat_WCPT27.xyz ├── 14_ash26-asp125_dim_HSG.xyz ├── 14_ash26-asp125_monA_HSG.xyz ├── 14_ash26-asp125_monB_HSG.xyz ├── 14_book-2_H2O6Bind8.xyz ├── 14_book-2_mon1_H2O6Bind8.xyz ├── 14_book-2_mon2_H2O6Bind8.xyz ├── 14_book-2_mon3_H2O6Bind8.xyz ├── 14_book-2_mon4_H2O6Bind8.xyz ├── 14_book-2_mon5_H2O6Bind8.xyz ├── 14_book-2_mon6_H2O6Bind8.xyz ├── 14_butane_Alk44.xyz ├── 14_c3_BSR36.xyz ├── 14_ch3sh_dimer_dim_DS14.xyz ├── 14_ch3sh_dimer_monA_DS14.xyz ├── 14_ch3sh_dimer_monB_DS14.xyz ├── 14_conf_ag_Melatonin52.xyz ├── 14_ethene-dimer_0p9_dim_A21x12.xyz ├── 14_ethene-dimer_1p0_dim_A21x12.xyz ├── 14_ethene-dimer_1p0_monA_A21x12.xyz ├── 14_ethene-dimer_1p0_monB_A21x12.xyz ├── 14_ethene-dimer_1p1_dim_A21x12.xyz ├── 14_ethene-dimer_1p2_dim_A21x12.xyz ├── 14_ethene-dimer_1p3_dim_A21x12.xyz ├── 14_ethene-dimer_1p4_dim_A21x12.xyz ├── 14_ethene-dimer_1p5_dim_A21x12.xyz ├── 14_ethene-dimer_1p6_dim_A21x12.xyz ├── 14_ethene-dimer_1p7_dim_A21x12.xyz ├── 14_ethene-dimer_1p8_dim_A21x12.xyz ├── 14_ethene-dimer_1p9_dim_A21x12.xyz ├── 14_ethene-dimer_2p0_dim_A21x12.xyz ├── 14_hexane_dim_AlkBind12.xyz ├── 14_hexane_monA_AlkBind12.xyz ├── 14_hexane_monB_AlkBind12.xyz ├── 14_isomer4_H2O20Bind10.xyz ├── 14_isomer4_mon10_H2O20Bind10.xyz ├── 14_isomer4_mon11_H2O20Bind10.xyz ├── 14_isomer4_mon12_H2O20Bind10.xyz ├── 14_isomer4_mon13_H2O20Bind10.xyz ├── 14_isomer4_mon14_H2O20Bind10.xyz ├── 14_isomer4_mon15_H2O20Bind10.xyz ├── 14_isomer4_mon16_H2O20Bind10.xyz ├── 14_isomer4_mon17_H2O20Bind10.xyz ├── 14_isomer4_mon18_H2O20Bind10.xyz ├── 14_isomer4_mon19_H2O20Bind10.xyz ├── 14_isomer4_mon1_H2O20Bind10.xyz ├── 14_isomer4_mon20_H2O20Bind10.xyz ├── 14_isomer4_mon2_H2O20Bind10.xyz ├── 14_isomer4_mon3_H2O20Bind10.xyz ├── 14_isomer4_mon4_H2O20Bind10.xyz ├── 14_isomer4_mon5_H2O20Bind10.xyz ├── 14_isomer4_mon6_H2O20Bind10.xyz ├── 14_isomer4_mon7_H2O20Bind10.xyz ├── 14_isomer4_mon8_H2O20Bind10.xyz ├── 14_isomer4_mon9_H2O20Bind10.xyz ├── 14a_cyanoacetamide_dimAB_3B-69.xyz ├── 14a_cyanoacetamide_dimAC_3B-69.xyz ├── 14a_cyanoacetamide_dimBC_3B-69.xyz ├── 14a_cyanoacetamide_monA_3B-69.xyz ├── 14a_cyanoacetamide_monB_3B-69.xyz ├── 14a_cyanoacetamide_monC_3B-69.xyz ├── 14a_cyanoacetamide_trim_3B-69.xyz ├── 14b_cyanoacetamide_dimAB_3B-69.xyz ├── 14b_cyanoacetamide_dimAC_3B-69.xyz ├── 14b_cyanoacetamide_dimBC_3B-69.xyz ├── 14b_cyanoacetamide_monA_3B-69.xyz ├── 14b_cyanoacetamide_monB_3B-69.xyz ├── 14b_cyanoacetamide_monC_3B-69.xyz ├── 14b_cyanoacetamide_trim_3B-69.xyz ├── 14c_cyanoacetamide_dimAB_3B-69.xyz ├── 14c_cyanoacetamide_dimAC_3B-69.xyz ├── 14c_cyanoacetamide_dimBC_3B-69.xyz ├── 14c_cyanoacetamide_monA_3B-69.xyz ├── 14c_cyanoacetamide_monB_3B-69.xyz ├── 14c_cyanoacetamide_monC_3B-69.xyz ├── 14c_cyanoacetamide_trim_3B-69.xyz ├── 14prod1_CR20.xyz ├── 14prod2_CR20.xyz ├── 14prod_DIE60.xyz ├── 14react_CR20.xyz ├── 14react_CRBH20.xyz ├── 14react_DIE60.xyz ├── 14ts_CRBH20.xyz ├── 150_BzBz_PD36-2p2_dim_NBC10.xyz ├── 150_Cysteine_xau_YMPJ519.xyz ├── 150_ch_W4-11.xyz ├── 151_BzBz_PD36-2p4_dim_NBC10.xyz ├── 151_Cysteine_xav_YMPJ519.xyz ├── 151_c-hono_W4-11.xyz ├── 152_BzBz_PD36-2p6_dim_NBC10.xyz ├── 152_Cysteine_xaw_YMPJ519.xyz ├── 152_c-hooo_W4-11.xyz ├── 153_BzBz_PD36-2p8_dim_NBC10.xyz ├── 153_Cysteine_xax_YMPJ519.xyz ├── 153_cl2_W4-11.xyz ├── 154_BzBz_PD36-3p0_dim_NBC10.xyz ├── 154_Cysteine_xay_YMPJ519.xyz ├── 154_cl2o_W4-11.xyz ├── 155_BzBz_S-3p2_dim_NBC10.xyz ├── 155_BzBz_S-3p2_monA_NBC10.xyz ├── 155_BzBz_S-3p2_monB_NBC10.xyz ├── 155_Glutamic-acid_xab_YMPJ519.xyz ├── 155_clcn_W4-11.xyz ├── 156_BzBz_S-3p3_dim_NBC10.xyz ├── 156_Glutamic-acid_xac_YMPJ519.xyz ├── 156_cl_W4-11.xyz ├── 157_BzBz_S-3p4_dim_NBC10.xyz ├── 157_Glutamic-acid_xad_YMPJ519.xyz ├── 157_clf_W4-11.xyz ├── 158_BzBz_S-3p5_dim_NBC10.xyz ├── 158_Glutamic-acid_xae_YMPJ519.xyz ├── 158_clo_W4-11.xyz ├── 159_BzBz_S-3p6_dim_NBC10.xyz ├── 159_Glutamic-acid_xaf_YMPJ519.xyz ├── 159_cloo_W4-11.xyz ├── 15_03ts_BHPERI26.xyz ├── 15_120-120-SP_Pentane14.xyz ├── 15_14_G21IP.xyz ├── 15_150_dim_IL16.xyz ├── 15_150_monA_IL16.xyz ├── 15_150_monB_IL16.xyz ├── 15_3_CYCONF.xyz ├── 15_4444-b_H2O16Rel5.xyz ├── 15_5NH3_cyc_CEPX33.xyz ├── 15_Alanine_xaf_YMPJ519.xyz ├── 15_B5_Butanediol65.xyz ├── 15_B_AE18.xyz ├── 15_Benzene_CH4_3p000_BzDC215.xyz ├── 15_Benzene_CH4_3p100_BzDC215.xyz ├── 15_Benzene_CH4_3p200_BzDC215.xyz ├── 15_Benzene_CH4_3p300_BzDC215.xyz ├── 15_Benzene_CH4_3p400_BzDC215.xyz ├── 15_Benzene_CH4_3p500_BzDC215.xyz ├── 15_Benzene_CH4_3p600_BzDC215.xyz ├── 15_Benzene_CH4_3p700_BzDC215.xyz ├── 15_Benzene_CH4_3p750_BzDC215.xyz ├── 15_Benzene_CH4_3p800_BzDC215.xyz ├── 15_Benzene_CH4_3p850_BzDC215.xyz ├── 15_Benzene_CH4_3p900_BzDC215.xyz ├── 15_Benzene_CH4_4p000_BzDC215.xyz ├── 15_Benzene_CH4_4p250_BzDC215.xyz ├── 15_Benzene_CH4_4p500_BzDC215.xyz ├── 15_Benzene_CH4_4p750_BzDC215.xyz ├── 15_Benzene_CH4_5p000_BzDC215.xyz ├── 15_Benzene_CH4_5p500_BzDC215.xyz ├── 15_Benzene_CH4_6p000_BzDC215.xyz ├── 15_Benzene_CH4_6p500_BzDC215.xyz ├── 15_Benzene_CH4_7p000_BzDC215.xyz ├── 15_Benzene_CH4_monA_BzDC215.xyz ├── 15_Benzene_CH4_monB_BzDC215.xyz ├── 15_C12H12_Platonic24.xyz ├── 15_C20CageD3h_C20C24.xyz ├── 15_C2H2_H2O_CH__O_dim_HW30.xyz ├── 15_C2H2_H2O_CH__O_monA_HW30.xyz ├── 15_C2H2_H2O_CH__O_monB_HW30.xyz ├── 15_C2H6_BH76.xyz ├── 15_C8H6N2_CO2_IP_dim_CO2Nitrogen16.xyz ├── 15_C8H6N2_CO2_IP_monA_CO2Nitrogen16.xyz ├── 15_C8H6N2_CO2_IP_monB_CO2Nitrogen16.xyz ├── 15_CO+_TA13.xyz ├── 15_CO_HB49.xyz ├── 15_Cl+_IP13.xyz ├── 15_Cl-_EA13.xyz ├── 15_Cl-_H2O_dim_AHB21.xyz ├── 15_Cl-_H2O_monA_AHB21.xyz ├── 15_Cl-_H2O_monB_AHB21.xyz ├── 15_ClF-E_dim_CT20.xyz ├── 15_ClF-E_monA_CT20.xyz ├── 15_ClF-E_monB_CT20.xyz ├── 15_EA_12_G21EA.xyz ├── 15_H2-H2_dim_NC15.xyz ├── 15_H2-H2_monA_NC15.xyz ├── 15_H2-H2_monB_NC15.xyz ├── 15_H2O20fs_H2O20Bind4.xyz ├── 15_H2O5Cl_HW6Cl.xyz ├── 15_H2O5Cl_mon1_HW6Cl.xyz ├── 15_H2O5Cl_mon2_HW6Cl.xyz ├── 15_H2O5Cl_mon3_HW6Cl.xyz ├── 15_H2O5Cl_mon4_HW6Cl.xyz ├── 15_H2O5Cl_mon5_HW6Cl.xyz ├── 15_H2O5Cl_mon6_HW6Cl.xyz ├── 15_H2O5F_HW6F.xyz ├── 15_H2O5F_mon1_HW6F.xyz ├── 15_H2O5F_mon2_HW6F.xyz ├── 15_H2O5F_mon3_HW6F.xyz ├── 15_H2O5F_mon4_HW6F.xyz ├── 15_H2O5F_mon5_HW6F.xyz ├── 15_H2O5F_mon6_HW6F.xyz ├── 15_H2O5_WATER27.xyz ├── 15_H3N_ClF_dim_Bauza30.xyz ├── 15_H3N_ClF_monA_Bauza30.xyz ├── 15_H3N_ClF_monB_Bauza30.xyz ├── 15_H_gtg_ACONF.xyz ├── 15_Isomer5_FmH2O10.xyz ├── 15_Isomer5_Styrene45.xyz ├── 15_Isomer5_mon10_FmH2O10.xyz ├── 15_Isomer5_mon11_FmH2O10.xyz ├── 15_Isomer5_mon1_FmH2O10.xyz ├── 15_Isomer5_mon2_FmH2O10.xyz ├── 15_Isomer5_mon3_FmH2O10.xyz ├── 15_Isomer5_mon4_FmH2O10.xyz ├── 15_Isomer5_mon5_FmH2O10.xyz ├── 15_Isomer5_mon6_FmH2O10.xyz ├── 15_Isomer5_mon7_FmH2O10.xyz ├── 15_Isomer5_mon8_FmH2O10.xyz ├── 15_Isomer5_mon9_FmH2O10.xyz ├── 15_MeNHBr_HNBrBDE18.xyz ├── 15_Na+_C6H6_dim_CHB6.xyz ├── 15_Na+_C6H6_monA_CHB6.xyz ├── 15_Na+_C6H6_monB_CHB6.xyz ├── 15_NeNe_2p0_RG10.xyz ├── 15_NeNe_2p1_RG10.xyz ├── 15_NeNe_2p2_RG10.xyz ├── 15_NeNe_2p3_RG10.xyz ├── 15_NeNe_2p4_RG10.xyz ├── 15_NeNe_2p5_RG10.xyz ├── 15_NeNe_2p6_RG10.xyz ├── 15_NeNe_2p7_RG10.xyz ├── 15_NeNe_2p8_RG10.xyz ├── 15_NeNe_2p9_RG10.xyz ├── 15_NeNe_3p0_RG10.xyz ├── 15_NeNe_3p1_RG10.xyz ├── 15_NeNe_3p2_RG10.xyz ├── 15_NeNe_3p3_RG10.xyz ├── 15_NeNe_3p4_RG10.xyz ├── 15_NeNe_3p5_RG10.xyz ├── 15_NeNe_3p6_RG10.xyz ├── 15_NeNe_3p7_RG10.xyz ├── 15_NeNe_3p8_RG10.xyz ├── 15_NeNe_3p9_RG10.xyz ├── 15_NeNe_4p0_RG10.xyz ├── 15_NeNe_4p1_RG10.xyz ├── 15_NeNe_4p2_RG10.xyz ├── 15_NeNe_4p3_RG10.xyz ├── 15_NeNe_4p4_RG10.xyz ├── 15_NeNe_4p5_RG10.xyz ├── 15_NeNe_4p6_RG10.xyz ├── 15_NeNe_4p7_RG10.xyz ├── 15_NeNe_4p8_RG10.xyz ├── 15_NeNe_4p9_RG10.xyz ├── 15_NeNe_5p0_RG10.xyz ├── 15_NeNe_5p1_RG10.xyz ├── 15_NeNe_5p2_RG10.xyz ├── 15_NeNe_5p3_RG10.xyz ├── 15_NeNe_5p4_RG10.xyz ├── 15_NeNe_5p5_RG10.xyz ├── 15_NeNe_5p6_RG10.xyz ├── 15_NeNe_5p7_RG10.xyz ├── 15_NeNe_5p8_RG10.xyz ├── 15_NeNe_5p9_RG10.xyz ├── 15_NeNe_6p0_RG10.xyz ├── 15_NeNe_6p1_RG10.xyz ├── 15_NeNe_6p2_RG10.xyz ├── 15_NeNe_6p3_RG10.xyz ├── 15_NeNe_6p4_RG10.xyz ├── 15_NeNe_6p5_RG10.xyz ├── 15_NeNe_6p6_RG10.xyz ├── 15_NeNe_6p7_RG10.xyz ├── 15_NeNe_6p8_RG10.xyz ├── 15_NeNe_6p9_RG10.xyz ├── 15_NeNe_7p0_RG10.xyz ├── 15_NeNe_7p1_RG10.xyz ├── 15_NeNe_7p2_RG10.xyz ├── 15_NeNe_7p3_RG10.xyz ├── 15_NeNe_7p4_RG10.xyz ├── 15_NeNe_7p5_RG10.xyz ├── 15_NeNe_7p6_RG10.xyz ├── 15_NeNe_7p7_RG10.xyz ├── 15_NeNe_7p8_RG10.xyz ├── 15_NeNe_7p9_RG10.xyz ├── 15_NeNe_8p0_RG10.xyz ├── 15_Reactant3_EIE22.xyz ├── 15_Rxn5_TS_0cat_WCPT27.xyz ├── 15_asp129-big_dim_HSG.xyz ├── 15_asp129-big_monA_HSG.xyz ├── 15_asp129-big_monB_HSG.xyz ├── 15_bh3_lower_NBPRC.xyz ├── 15_c4_BSR36.xyz ├── 15_ch3sh_h2co_dim_DS14.xyz ├── 15_ch3sh_h2co_monA_DS14.xyz ├── 15_ch3sh_h2co_monB_DS14.xyz ├── 15_conf_ai_Melatonin52.xyz ├── 15_cyclic-chair_H2O6Bind8.xyz ├── 15_cyclic-chair_mon1_H2O6Bind8.xyz ├── 15_cyclic-chair_mon2_H2O6Bind8.xyz ├── 15_cyclic-chair_mon3_H2O6Bind8.xyz ├── 15_cyclic-chair_mon4_H2O6Bind8.xyz ├── 15_cyclic-chair_mon5_H2O6Bind8.xyz ├── 15_cyclic-chair_mon6_H2O6Bind8.xyz ├── 15_cyclopropane_dim_AlkBind12.xyz ├── 15_cyclopropane_monA_AlkBind12.xyz ├── 15_cyclopropane_monB_AlkBind12.xyz ├── 15_isomer5_H2O20Bind10.xyz ├── 15_isomer5_mon10_H2O20Bind10.xyz ├── 15_isomer5_mon11_H2O20Bind10.xyz ├── 15_isomer5_mon12_H2O20Bind10.xyz ├── 15_isomer5_mon13_H2O20Bind10.xyz ├── 15_isomer5_mon14_H2O20Bind10.xyz ├── 15_isomer5_mon15_H2O20Bind10.xyz ├── 15_isomer5_mon16_H2O20Bind10.xyz ├── 15_isomer5_mon17_H2O20Bind10.xyz ├── 15_isomer5_mon18_H2O20Bind10.xyz ├── 15_isomer5_mon19_H2O20Bind10.xyz ├── 15_isomer5_mon1_H2O20Bind10.xyz ├── 15_isomer5_mon20_H2O20Bind10.xyz ├── 15_isomer5_mon2_H2O20Bind10.xyz ├── 15_isomer5_mon3_H2O20Bind10.xyz ├── 15_isomer5_mon4_H2O20Bind10.xyz ├── 15_isomer5_mon5_H2O20Bind10.xyz ├── 15_isomer5_mon6_H2O20Bind10.xyz ├── 15_isomer5_mon7_H2O20Bind10.xyz ├── 15_isomer5_mon8_H2O20Bind10.xyz ├── 15_isomer5_mon9_H2O20Bind10.xyz ├── 15_methane-ethene_0p9_dim_A21x12.xyz ├── 15_methane-ethene_1p0_dim_A21x12.xyz ├── 15_methane-ethene_1p0_monA_A21x12.xyz ├── 15_methane-ethene_1p0_monB_A21x12.xyz ├── 15_methane-ethene_1p1_dim_A21x12.xyz ├── 15_methane-ethene_1p2_dim_A21x12.xyz ├── 15_methane-ethene_1p3_dim_A21x12.xyz ├── 15_methane-ethene_1p4_dim_A21x12.xyz ├── 15_methane-ethene_1p5_dim_A21x12.xyz ├── 15_methane-ethene_1p6_dim_A21x12.xyz ├── 15_methane-ethene_1p7_dim_A21x12.xyz ├── 15_methane-ethene_1p8_dim_A21x12.xyz ├── 15_methane-ethene_1p9_dim_A21x12.xyz ├── 15_methane-ethene_2p0_dim_A21x12.xyz ├── 15_pentane_Alk44.xyz ├── 15a_cyanoguanidine_dimAB_3B-69.xyz ├── 15a_cyanoguanidine_dimAC_3B-69.xyz ├── 15a_cyanoguanidine_dimBC_3B-69.xyz ├── 15a_cyanoguanidine_monA_3B-69.xyz ├── 15a_cyanoguanidine_monB_3B-69.xyz ├── 15a_cyanoguanidine_monC_3B-69.xyz ├── 15a_cyanoguanidine_trim_3B-69.xyz ├── 15b_cyanoguanidine_dimAB_3B-69.xyz ├── 15b_cyanoguanidine_dimAC_3B-69.xyz ├── 15b_cyanoguanidine_dimBC_3B-69.xyz ├── 15b_cyanoguanidine_monA_3B-69.xyz ├── 15b_cyanoguanidine_monB_3B-69.xyz ├── 15b_cyanoguanidine_monC_3B-69.xyz ├── 15b_cyanoguanidine_trim_3B-69.xyz ├── 15c_cyanoguanidine_dimAB_3B-69.xyz ├── 15c_cyanoguanidine_dimAC_3B-69.xyz ├── 15c_cyanoguanidine_dimBC_3B-69.xyz ├── 15c_cyanoguanidine_monA_3B-69.xyz ├── 15c_cyanoguanidine_monB_3B-69.xyz ├── 15c_cyanoguanidine_monC_3B-69.xyz ├── 15c_cyanoguanidine_trim_3B-69.xyz ├── 15prod1_CR20.xyz ├── 15prod2_CR20.xyz ├── 15prod_DIE60.xyz ├── 15react_CR20.xyz ├── 15react_CRBH20.xyz ├── 15react_DIE60.xyz ├── 15ts_CRBH20.xyz ├── 160_BzBz_S-3p7_dim_NBC10.xyz ├── 160_Glutamic-acid_xag_YMPJ519.xyz ├── 160_c-n2h2_W4-11.xyz ├── 161_BzBz_S-3p8_dim_NBC10.xyz ├── 161_Glutamic-acid_xah_YMPJ519.xyz ├── 161_cn_W4-11.xyz ├── 162_BzBz_S-3p9_dim_NBC10.xyz ├── 162_Glutamic-acid_xai_YMPJ519.xyz ├── 162_co2_W4-11.xyz ├── 163_BzBz_S-4p0_dim_NBC10.xyz ├── 163_Glutamic-acid_xaj_YMPJ519.xyz ├── 163_co_W4-11.xyz ├── 164_BzBz_S-4p1_dim_NBC10.xyz ├── 164_Glutamic-acid_xak_YMPJ519.xyz ├── 164_cs2_W4-11.xyz ├── 165_BzBz_S-4p2_dim_NBC10.xyz ├── 165_Glutamic-acid_xal_YMPJ519.xyz ├── 165_cs_W4-11.xyz ├── 166_BzBz_S-4p5_dim_NBC10.xyz ├── 166_Glutamic-acid_xam_YMPJ519.xyz ├── 166_dioxirane_W4-11.xyz ├── 167_BzBz_S-5p0_dim_NBC10.xyz ├── 167_Glutamic-acid_xan_YMPJ519.xyz ├── 167_ethanol_W4-11.xyz ├── 168_BzBz_S-5p5_dim_NBC10.xyz ├── 168_Glutamic-acid_xao_YMPJ519.xyz ├── 168_f2co_W4-11.xyz ├── 169_BzBz_S-6p0_dim_NBC10.xyz ├── 169_Glutamic-acid_xap_YMPJ519.xyz ├── 169_f2_W4-11.xyz ├── 16_04r_BHPERI26.xyz ├── 16_152_dim_IL16.xyz ├── 16_152_monA_IL16.xyz ├── 16_152_monB_IL16.xyz ├── 16_180-000-TS_Pentane14.xyz ├── 16_18_G21IP.xyz ├── 16_4_CYCONF.xyz ├── 16_6NH3_cyc_CEPX33.xyz ├── 16_Alanine_xag_YMPJ519.xyz ├── 16_B6_Butanediol65.xyz ├── 16_BH3PH3_NBPRC.xyz ├── 16_Benzene_Ar_3p000_BzDC215.xyz ├── 16_Benzene_Ar_3p100_BzDC215.xyz ├── 16_Benzene_Ar_3p200_BzDC215.xyz ├── 16_Benzene_Ar_3p300_BzDC215.xyz ├── 16_Benzene_Ar_3p400_BzDC215.xyz ├── 16_Benzene_Ar_3p450_BzDC215.xyz ├── 16_Benzene_Ar_3p500_BzDC215.xyz ├── 16_Benzene_Ar_3p525_BzDC215.xyz ├── 16_Benzene_Ar_3p550_BzDC215.xyz ├── 16_Benzene_Ar_3p600_BzDC215.xyz ├── 16_Benzene_Ar_3p700_BzDC215.xyz ├── 16_Benzene_Ar_3p800_BzDC215.xyz ├── 16_Benzene_Ar_3p900_BzDC215.xyz ├── 16_Benzene_Ar_4p000_BzDC215.xyz ├── 16_Benzene_Ar_4p250_BzDC215.xyz ├── 16_Benzene_Ar_4p500_BzDC215.xyz ├── 16_Benzene_Ar_4p750_BzDC215.xyz ├── 16_Benzene_Ar_5p000_BzDC215.xyz ├── 16_Benzene_Ar_5p500_BzDC215.xyz ├── 16_Benzene_Ar_6p000_BzDC215.xyz ├── 16_Benzene_Ar_7p000_BzDC215.xyz ├── 16_Benzene_Ar_monA_BzDC215.xyz ├── 16_Benzene_Ar_monB_BzDC215.xyz ├── 16_C20H20_Platonic24.xyz ├── 16_C20RingC10h_C20C24.xyz ├── 16_C2H2_H2O_CH__Op_dim_HW30.xyz ├── 16_C2H2_H2O_CH__Op_monA_HW30.xyz ├── 16_C2H2_H2O_CH__Op_monB_HW30.xyz ├── 16_C8H6N2_CO2_S_dim_CO2Nitrogen16.xyz ├── 16_C8H6N2_CO2_S_monA_CO2Nitrogen16.xyz ├── 16_C8H6N2_CO2_S_monB_CO2Nitrogen16.xyz ├── 16_C_AE18.xyz ├── 16_Cl-_HF_dim_AHB21.xyz ├── 16_Cl-_HF_monA_AHB21.xyz ├── 16_Cl-_HF_monB_AHB21.xyz ├── 16_Cl_EA13.xyz ├── 16_Cl_IP13.xyz ├── 16_EA_12n_G21EA.xyz ├── 16_FHNH3_HB49.xyz ├── 16_H2-HCl_dim_NC15.xyz ├── 16_H2-HCl_monA_NC15.xyz ├── 16_H2-HCl_monB_NC15.xyz ├── 16_H2O6Cl_HW6Cl.xyz ├── 16_H2O6Cl_mon1_HW6Cl.xyz ├── 16_H2O6Cl_mon2_HW6Cl.xyz ├── 16_H2O6Cl_mon3_HW6Cl.xyz ├── 16_H2O6Cl_mon4_HW6Cl.xyz ├── 16_H2O6Cl_mon5_HW6Cl.xyz ├── 16_H2O6Cl_mon6_HW6Cl.xyz ├── 16_H2O6Cl_mon7_HW6Cl.xyz ├── 16_H2O6F_HW6F.xyz ├── 16_H2O6F_mon1_HW6F.xyz ├── 16_H2O6F_mon2_HW6F.xyz ├── 16_H2O6F_mon3_HW6F.xyz ├── 16_H2O6F_mon4_HW6F.xyz ├── 16_H2O6F_mon5_HW6F.xyz ├── 16_H2O6F_mon6_HW6F.xyz ├── 16_H2O6F_mon7_HW6F.xyz ├── 16_H2O6_WATER27.xyz ├── 16_H3N_BrF_dim_Bauza30.xyz ├── 16_H3N_BrF_monA_Bauza30.xyz ├── 16_H3N_BrF_monB_Bauza30.xyz ├── 16_HF-A_dim_CT20.xyz ├── 16_HF-A_monA_CT20.xyz ├── 16_HF-A_monB_CT20.xyz ├── 16_H_gtt_ACONF.xyz ├── 16_Isomer6_FmH2O10.xyz ├── 16_Isomer6_Styrene45.xyz ├── 16_Isomer6_mon10_FmH2O10.xyz ├── 16_Isomer6_mon11_FmH2O10.xyz ├── 16_Isomer6_mon1_FmH2O10.xyz ├── 16_Isomer6_mon2_FmH2O10.xyz ├── 16_Isomer6_mon3_FmH2O10.xyz ├── 16_Isomer6_mon4_FmH2O10.xyz ├── 16_Isomer6_mon5_FmH2O10.xyz ├── 16_Isomer6_mon6_FmH2O10.xyz ├── 16_Isomer6_mon7_FmH2O10.xyz ├── 16_Isomer6_mon8_FmH2O10.xyz ├── 16_Isomer6_mon9_FmH2O10.xyz ├── 16_K+_C6H6_dim_CHB6.xyz ├── 16_K+_C6H6_monA_CHB6.xyz ├── 16_K+_C6H6_monB_CHB6.xyz ├── 16_MeNHrad_HNBrBDE18.xyz ├── 16_NCH_PhBr_XB51.xyz ├── 16_NH2_TA13.xyz ├── 16_NeAr_2p4_RG10.xyz ├── 16_NeAr_2p5_RG10.xyz ├── 16_NeAr_2p6_RG10.xyz ├── 16_NeAr_2p7_RG10.xyz ├── 16_NeAr_2p8_RG10.xyz ├── 16_NeAr_2p9_RG10.xyz ├── 16_NeAr_3p0_RG10.xyz ├── 16_NeAr_3p1_RG10.xyz ├── 16_NeAr_3p2_RG10.xyz ├── 16_NeAr_3p3_RG10.xyz ├── 16_NeAr_3p4_RG10.xyz ├── 16_NeAr_3p5_RG10.xyz ├── 16_NeAr_3p6_RG10.xyz ├── 16_NeAr_3p7_RG10.xyz ├── 16_NeAr_3p8_RG10.xyz ├── 16_NeAr_3p9_RG10.xyz ├── 16_NeAr_4p0_RG10.xyz ├── 16_NeAr_4p1_RG10.xyz ├── 16_NeAr_4p2_RG10.xyz ├── 16_NeAr_4p3_RG10.xyz ├── 16_NeAr_4p4_RG10.xyz ├── 16_NeAr_4p5_RG10.xyz ├── 16_NeAr_4p6_RG10.xyz ├── 16_NeAr_4p7_RG10.xyz ├── 16_NeAr_4p8_RG10.xyz ├── 16_NeAr_4p9_RG10.xyz ├── 16_NeAr_5p0_RG10.xyz ├── 16_NeAr_5p1_RG10.xyz ├── 16_NeAr_5p2_RG10.xyz ├── 16_NeAr_5p3_RG10.xyz ├── 16_NeAr_5p4_RG10.xyz ├── 16_NeAr_5p5_RG10.xyz ├── 16_NeAr_5p6_RG10.xyz ├── 16_NeAr_5p7_RG10.xyz ├── 16_NeAr_5p8_RG10.xyz ├── 16_NeAr_5p9_RG10.xyz ├── 16_NeAr_6p0_RG10.xyz ├── 16_NeAr_6p1_RG10.xyz ├── 16_NeAr_6p2_RG10.xyz ├── 16_NeAr_6p3_RG10.xyz ├── 16_NeAr_6p4_RG10.xyz ├── 16_NeAr_6p5_RG10.xyz ├── 16_NeAr_6p6_RG10.xyz ├── 16_NeAr_6p7_RG10.xyz ├── 16_NeAr_6p8_RG10.xyz ├── 16_NeAr_6p9_RG10.xyz ├── 16_NeAr_7p0_RG10.xyz ├── 16_NeAr_7p1_RG10.xyz ├── 16_NeAr_7p2_RG10.xyz ├── 16_NeAr_7p3_RG10.xyz ├── 16_NeAr_7p4_RG10.xyz ├── 16_NeAr_7p5_RG10.xyz ├── 16_NeAr_7p6_RG10.xyz ├── 16_NeAr_7p7_RG10.xyz ├── 16_NeAr_7p8_RG10.xyz ├── 16_NeAr_7p9_RG10.xyz ├── 16_NeAr_8p0_RG10.xyz ├── 16_Product3_EIE22.xyz ├── 16_Rxn6_TS_0cat_WCPT27.xyz ├── 16_asp130_dim_HSG.xyz ├── 16_asp130_monA_HSG.xyz ├── 16_asp130_monB_HSG.xyz ├── 16_bag_H2O6Bind8.xyz ├── 16_bag_mon1_H2O6Bind8.xyz ├── 16_bag_mon2_H2O6Bind8.xyz ├── 16_bag_mon3_H2O6Bind8.xyz ├── 16_bag_mon4_H2O6Bind8.xyz ├── 16_bag_mon5_H2O6Bind8.xyz ├── 16_bag_mon6_H2O6Bind8.xyz ├── 16_borane-methane_0p9_dim_A21x12.xyz ├── 16_borane-methane_1p0_dim_A21x12.xyz ├── 16_borane-methane_1p0_monA_A21x12.xyz ├── 16_borane-methane_1p0_monB_A21x12.xyz ├── 16_borane-methane_1p1_dim_A21x12.xyz ├── 16_borane-methane_1p2_dim_A21x12.xyz ├── 16_borane-methane_1p3_dim_A21x12.xyz ├── 16_borane-methane_1p4_dim_A21x12.xyz ├── 16_borane-methane_1p5_dim_A21x12.xyz ├── 16_borane-methane_1p6_dim_A21x12.xyz ├── 16_borane-methane_1p7_dim_A21x12.xyz ├── 16_borane-methane_1p8_dim_A21x12.xyz ├── 16_borane-methane_1p9_dim_A21x12.xyz ├── 16_borane-methane_2p0_dim_A21x12.xyz ├── 16_c3h7_BH76.xyz ├── 16_c5_BSR36.xyz ├── 16_ch3sh_h2o_cs_dim_DS14.xyz ├── 16_ch3sh_h2o_cs_monA_DS14.xyz ├── 16_ch3sh_h2o_cs_monB_DS14.xyz ├── 16_conf_ak_Melatonin52.xyz ├── 16_cyclobutane_dim_AlkBind12.xyz ├── 16_cyclobutane_monA_AlkBind12.xyz ├── 16_cyclobutane_monB_AlkBind12.xyz ├── 16_hexane_Alk44.xyz ├── 16_isomer6_H2O20Bind10.xyz ├── 16_isomer6_mon10_H2O20Bind10.xyz ├── 16_isomer6_mon11_H2O20Bind10.xyz ├── 16_isomer6_mon12_H2O20Bind10.xyz ├── 16_isomer6_mon13_H2O20Bind10.xyz ├── 16_isomer6_mon14_H2O20Bind10.xyz ├── 16_isomer6_mon15_H2O20Bind10.xyz ├── 16_isomer6_mon16_H2O20Bind10.xyz ├── 16_isomer6_mon17_H2O20Bind10.xyz ├── 16_isomer6_mon18_H2O20Bind10.xyz ├── 16_isomer6_mon19_H2O20Bind10.xyz ├── 16_isomer6_mon1_H2O20Bind10.xyz ├── 16_isomer6_mon20_H2O20Bind10.xyz ├── 16_isomer6_mon2_H2O20Bind10.xyz ├── 16_isomer6_mon3_H2O20Bind10.xyz ├── 16_isomer6_mon4_H2O20Bind10.xyz ├── 16_isomer6_mon5_H2O20Bind10.xyz ├── 16_isomer6_mon6_H2O20Bind10.xyz ├── 16_isomer6_mon7_H2O20Bind10.xyz ├── 16_isomer6_mon8_H2O20Bind10.xyz ├── 16_isomer6_mon9_H2O20Bind10.xyz ├── 16a_triazolidinedione_dimAB_3B-69.xyz ├── 16a_triazolidinedione_dimAC_3B-69.xyz ├── 16a_triazolidinedione_dimBC_3B-69.xyz ├── 16a_triazolidinedione_monA_3B-69.xyz ├── 16a_triazolidinedione_monB_3B-69.xyz ├── 16a_triazolidinedione_monC_3B-69.xyz ├── 16a_triazolidinedione_trim_3B-69.xyz ├── 16b_triazolidinedione_dimAB_3B-69.xyz ├── 16b_triazolidinedione_dimAC_3B-69.xyz ├── 16b_triazolidinedione_dimBC_3B-69.xyz ├── 16b_triazolidinedione_monA_3B-69.xyz ├── 16b_triazolidinedione_monB_3B-69.xyz ├── 16b_triazolidinedione_monC_3B-69.xyz ├── 16b_triazolidinedione_trim_3B-69.xyz ├── 16c_triazolidinedione_dimAB_3B-69.xyz ├── 16c_triazolidinedione_dimAC_3B-69.xyz ├── 16c_triazolidinedione_dimBC_3B-69.xyz ├── 16c_triazolidinedione_monA_3B-69.xyz ├── 16c_triazolidinedione_monB_3B-69.xyz ├── 16c_triazolidinedione_monC_3B-69.xyz ├── 16c_triazolidinedione_trim_3B-69.xyz ├── 16prod1_CR20.xyz ├── 16prod2_CR20.xyz ├── 16prod_DIE60.xyz ├── 16react_CR20.xyz ├── 16react_CRBH20.xyz ├── 16react_DIE60.xyz ├── 16ts_CRBH20.xyz ├── 170_BzBz_S-6p5_dim_NBC10.xyz ├── 170_Glutamic-acid_xaq_YMPJ519.xyz ├── 170_f2o_W4-11.xyz ├── 171_BzBz_S-10p0_dim_NBC10.xyz ├── 171_Glutamic-acid_xar_YMPJ519.xyz ├── 171_fccf_W4-11.xyz ├── 172_BzBz_T-4p4_dim_NBC10.xyz ├── 172_BzBz_T-4p4_monA_NBC10.xyz ├── 172_BzBz_T-4p4_monB_NBC10.xyz ├── 172_Glutamic-acid_xas_YMPJ519.xyz ├── 172_f_W4-11.xyz ├── 173_BzBz_T-4p5_dim_NBC10.xyz ├── 173_Glutamic-acid_xat_YMPJ519.xyz ├── 173_fo2_W4-11.xyz ├── 174_BzBz_T-4p6_dim_NBC10.xyz ├── 174_Glutamic-acid_xau_YMPJ519.xyz ├── 174_foof_W4-11.xyz ├── 175_BzBz_T-4p7_dim_NBC10.xyz ├── 175_Glutamic-acid_xav_YMPJ519.xyz ├── 175_formic_W4-11.xyz ├── 176_BzBz_T-4p8_dim_NBC10.xyz ├── 176_Glutamic-acid_xaw_YMPJ519.xyz ├── 176_glyoxal_W4-11.xyz ├── 177_BzBz_T-4p9_dim_NBC10.xyz ├── 177_Glutamic-acid_xax_YMPJ519.xyz ├── 177_h2cn_W4-11.xyz ├── 178_BzBz_T-5p0_dim_NBC10.xyz ├── 178_Glutamic-acid_xay_YMPJ519.xyz ├── 178_h2co_W4-11.xyz ├── 179_BzBz_T-5p1_dim_NBC10.xyz ├── 179_Glutamic-acid_xaz_YMPJ519.xyz ├── 179_h2_W4-11.xyz ├── 17_04ts_BHPERI26.xyz ├── 17_187_dim_IL16.xyz ├── 17_187_monA_IL16.xyz ├── 17_187_monB_IL16.xyz ├── 17_19_G21IP.xyz ├── 17_240-070-TS_Pentane14.xyz ├── 17_5_CYCONF.xyz ├── 17_6NH3_book_CEPX33.xyz ├── 17_Alanine_xah_YMPJ519.xyz ├── 17_B7_Butanediol65.xyz ├── 17_BH3_upper_NBPRC.xyz ├── 17_Benzene_HCl_3p100_BzDC215.xyz ├── 17_Benzene_HCl_3p200_BzDC215.xyz ├── 17_Benzene_HCl_3p300_BzDC215.xyz ├── 17_Benzene_HCl_3p400_BzDC215.xyz ├── 17_Benzene_HCl_3p500_BzDC215.xyz ├── 17_Benzene_HCl_3p550_BzDC215.xyz ├── 17_Benzene_HCl_3p600_BzDC215.xyz ├── 17_Benzene_HCl_3p650_BzDC215.xyz ├── 17_Benzene_HCl_3p700_BzDC215.xyz ├── 17_Benzene_HCl_3p800_BzDC215.xyz ├── 17_Benzene_HCl_3p900_BzDC215.xyz ├── 17_Benzene_HCl_4p000_BzDC215.xyz ├── 17_Benzene_HCl_4p250_BzDC215.xyz ├── 17_Benzene_HCl_4p500_BzDC215.xyz ├── 17_Benzene_HCl_4p750_BzDC215.xyz ├── 17_Benzene_HCl_5p000_BzDC215.xyz ├── 17_Benzene_HCl_5p500_BzDC215.xyz ├── 17_Benzene_HCl_6p000_BzDC215.xyz ├── 17_Benzene_HCl_6p500_BzDC215.xyz ├── 17_Benzene_HCl_7p000_BzDC215.xyz ├── 17_Benzene_HCl_monA_BzDC215.xyz ├── 17_Benzene_HCl_monB_BzDC215.xyz ├── 17_C24CageOh_C20C24.xyz ├── 17_C2H2_H2O_OH__pi_dim_HW30.xyz ├── 17_C2H2_H2O_OH__pi_monA_HW30.xyz ├── 17_C2H2_H2O_OH__pi_monB_HW30.xyz ├── 17_C9H7N_CO2_IP_dim_CO2Nitrogen16.xyz ├── 17_C9H7N_CO2_IP_monA_CO2Nitrogen16.xyz ├── 17_C9H7N_CO2_IP_monB_CO2Nitrogen16.xyz ├── 17_Cl-_H2S_dim_AHB21.xyz ├── 17_Cl-_H2S_monA_AHB21.xyz ├── 17_Cl-_H2S_monB_AHB21.xyz ├── 17_Cl-_SF2_dim_Bauza30.xyz ├── 17_Cl-_SF2_monA_Bauza30.xyz ├── 17_Cl-_SF2_monB_Bauza30.xyz ├── 17_ClBr_XB18.xyz ├── 17_EA_13_G21EA.xyz ├── 17_H2-HF_dim_NC15.xyz ├── 17_H2-HF_monA_NC15.xyz ├── 17_H2-HF_monB_NC15.xyz ├── 17_H2O6b_WATER27.xyz ├── 17_H2OH2O_HB49.xyz ├── 17_HF-B_dim_CT20.xyz ├── 17_HF-B_monA_CT20.xyz ├── 17_HF-B_monB_CT20.xyz ├── 17_H_Platonic24.xyz ├── 17_H_g+x-g-_ACONF.xyz ├── 17_Isomer7_FmH2O10.xyz ├── 17_Isomer7_Styrene45.xyz ├── 17_Isomer7_mon10_FmH2O10.xyz ├── 17_Isomer7_mon11_FmH2O10.xyz ├── 17_Isomer7_mon1_FmH2O10.xyz ├── 17_Isomer7_mon2_FmH2O10.xyz ├── 17_Isomer7_mon3_FmH2O10.xyz ├── 17_Isomer7_mon4_FmH2O10.xyz ├── 17_Isomer7_mon5_FmH2O10.xyz ├── 17_Isomer7_mon6_FmH2O10.xyz ├── 17_Isomer7_mon7_FmH2O10.xyz ├── 17_Isomer7_mon8_FmH2O10.xyz ├── 17_Isomer7_mon9_FmH2O10.xyz ├── 17_MeNH2Br+_HNBrBDE18.xyz ├── 17_NH3+_TA13.xyz ├── 17_N_AE18.xyz ├── 17_NeKr_2p5_RG10.xyz ├── 17_NeKr_2p6_RG10.xyz ├── 17_NeKr_2p7_RG10.xyz ├── 17_NeKr_2p8_RG10.xyz ├── 17_NeKr_2p9_RG10.xyz ├── 17_NeKr_3p0_RG10.xyz ├── 17_NeKr_3p1_RG10.xyz ├── 17_NeKr_3p2_RG10.xyz ├── 17_NeKr_3p3_RG10.xyz ├── 17_NeKr_3p4_RG10.xyz ├── 17_NeKr_3p5_RG10.xyz ├── 17_NeKr_3p6_RG10.xyz ├── 17_NeKr_3p7_RG10.xyz ├── 17_NeKr_3p8_RG10.xyz ├── 17_NeKr_3p9_RG10.xyz ├── 17_NeKr_4p0_RG10.xyz ├── 17_NeKr_4p1_RG10.xyz ├── 17_NeKr_4p2_RG10.xyz ├── 17_NeKr_4p3_RG10.xyz ├── 17_NeKr_4p4_RG10.xyz ├── 17_NeKr_4p5_RG10.xyz ├── 17_NeKr_4p6_RG10.xyz ├── 17_NeKr_4p7_RG10.xyz ├── 17_NeKr_4p8_RG10.xyz ├── 17_NeKr_4p9_RG10.xyz ├── 17_NeKr_5p0_RG10.xyz ├── 17_NeKr_5p1_RG10.xyz ├── 17_NeKr_5p2_RG10.xyz ├── 17_NeKr_5p3_RG10.xyz ├── 17_NeKr_5p4_RG10.xyz ├── 17_NeKr_5p5_RG10.xyz ├── 17_NeKr_5p6_RG10.xyz ├── 17_NeKr_5p7_RG10.xyz ├── 17_NeKr_5p8_RG10.xyz ├── 17_NeKr_5p9_RG10.xyz ├── 17_NeKr_6p0_RG10.xyz ├── 17_NeKr_6p1_RG10.xyz ├── 17_NeKr_6p2_RG10.xyz ├── 17_NeKr_6p3_RG10.xyz ├── 17_NeKr_6p4_RG10.xyz ├── 17_NeKr_6p5_RG10.xyz ├── 17_NeKr_6p6_RG10.xyz ├── 17_NeKr_6p7_RG10.xyz ├── 17_NeKr_6p8_RG10.xyz ├── 17_NeKr_6p9_RG10.xyz ├── 17_NeKr_7p0_RG10.xyz ├── 17_NeKr_7p1_RG10.xyz ├── 17_NeKr_7p2_RG10.xyz ├── 17_NeKr_7p3_RG10.xyz ├── 17_NeKr_7p4_RG10.xyz ├── 17_NeKr_7p5_RG10.xyz ├── 17_NeKr_7p6_RG10.xyz ├── 17_NeKr_7p7_RG10.xyz ├── 17_NeKr_7p8_RG10.xyz ├── 17_NeKr_7p9_RG10.xyz ├── 17_NeKr_8p0_RG10.xyz ├── 17_O2+_IP13.xyz ├── 17_O2-_EA13.xyz ├── 17_Reactant4_EIE22.xyz ├── 17_Rxn7_TS_0cat_WCPT27.xyz ├── 17_c3h7ts_BH76.xyz ├── 17_ch3sh_nh3_cs_dim_DS14.xyz ├── 17_ch3sh_nh3_cs_monA_DS14.xyz ├── 17_ch3sh_nh3_cs_monB_DS14.xyz ├── 17_ch4_BSR36.xyz ├── 17_conf_am_Melatonin52.xyz ├── 17_cyclic-boat-1_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon1_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon2_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon3_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon4_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon5_H2O6Bind8.xyz ├── 17_cyclic-boat-1_mon6_H2O6Bind8.xyz ├── 17_cyclopentane_dim_AlkBind12.xyz ├── 17_cyclopentane_monA_AlkBind12.xyz ├── 17_cyclopentane_monB_AlkBind12.xyz ├── 17_gly28-big_dim_HSG.xyz ├── 17_gly28-big_monA_HSG.xyz ├── 17_gly28-big_monB_HSG.xyz ├── 17_heptane_Alk44.xyz ├── 17_isomer7_H2O20Bind10.xyz ├── 17_isomer7_mon10_H2O20Bind10.xyz ├── 17_isomer7_mon11_H2O20Bind10.xyz ├── 17_isomer7_mon12_H2O20Bind10.xyz ├── 17_isomer7_mon13_H2O20Bind10.xyz ├── 17_isomer7_mon14_H2O20Bind10.xyz ├── 17_isomer7_mon15_H2O20Bind10.xyz ├── 17_isomer7_mon16_H2O20Bind10.xyz ├── 17_isomer7_mon17_H2O20Bind10.xyz ├── 17_isomer7_mon18_H2O20Bind10.xyz ├── 17_isomer7_mon19_H2O20Bind10.xyz ├── 17_isomer7_mon1_H2O20Bind10.xyz ├── 17_isomer7_mon20_H2O20Bind10.xyz ├── 17_isomer7_mon2_H2O20Bind10.xyz ├── 17_isomer7_mon3_H2O20Bind10.xyz ├── 17_isomer7_mon4_H2O20Bind10.xyz ├── 17_isomer7_mon5_H2O20Bind10.xyz ├── 17_isomer7_mon6_H2O20Bind10.xyz ├── 17_isomer7_mon7_H2O20Bind10.xyz ├── 17_isomer7_mon8_H2O20Bind10.xyz ├── 17_isomer7_mon9_H2O20Bind10.xyz ├── 17_methane-ethane_0p9_dim_A21x12.xyz ├── 17_methane-ethane_1p0_dim_A21x12.xyz ├── 17_methane-ethane_1p0_monA_A21x12.xyz ├── 17_methane-ethane_1p0_monB_A21x12.xyz ├── 17_methane-ethane_1p1_dim_A21x12.xyz ├── 17_methane-ethane_1p2_dim_A21x12.xyz ├── 17_methane-ethane_1p3_dim_A21x12.xyz ├── 17_methane-ethane_1p4_dim_A21x12.xyz ├── 17_methane-ethane_1p5_dim_A21x12.xyz ├── 17_methane-ethane_1p6_dim_A21x12.xyz ├── 17_methane-ethane_1p7_dim_A21x12.xyz ├── 17_methane-ethane_1p8_dim_A21x12.xyz ├── 17_methane-ethane_1p9_dim_A21x12.xyz ├── 17_methane-ethane_2p0_dim_A21x12.xyz ├── 17a_oxazolidinone_dimAB_3B-69.xyz ├── 17a_oxazolidinone_dimAC_3B-69.xyz ├── 17a_oxazolidinone_dimBC_3B-69.xyz ├── 17a_oxazolidinone_monA_3B-69.xyz ├── 17a_oxazolidinone_monB_3B-69.xyz ├── 17a_oxazolidinone_monC_3B-69.xyz ├── 17a_oxazolidinone_trim_3B-69.xyz ├── 17b_oxazolidinone_dimAB_3B-69.xyz ├── 17b_oxazolidinone_dimAC_3B-69.xyz ├── 17b_oxazolidinone_dimBC_3B-69.xyz ├── 17b_oxazolidinone_monA_3B-69.xyz ├── 17b_oxazolidinone_monB_3B-69.xyz ├── 17b_oxazolidinone_monC_3B-69.xyz ├── 17b_oxazolidinone_trim_3B-69.xyz ├── 17c_oxazolidinone_dimAB_3B-69.xyz ├── 17c_oxazolidinone_dimAC_3B-69.xyz ├── 17c_oxazolidinone_dimBC_3B-69.xyz ├── 17c_oxazolidinone_monA_3B-69.xyz ├── 17c_oxazolidinone_monB_3B-69.xyz ├── 17c_oxazolidinone_monC_3B-69.xyz ├── 17c_oxazolidinone_trim_3B-69.xyz ├── 17prod1_CR20.xyz ├── 17prod2_CR20.xyz ├── 17prod_DIE60.xyz ├── 17react_CR20.xyz ├── 17react_CRBH20.xyz ├── 17react_DIE60.xyz ├── 17ts_CRBH20.xyz ├── 180_BzBz_T-5p2_dim_NBC10.xyz ├── 180_Glutamic-acid_xba_YMPJ519.xyz ├── 180_h2o_W4-11.xyz ├── 181_BzBz_T-5p3_dim_NBC10.xyz ├── 181_Glutamic-acid_xbb_YMPJ519.xyz ├── 181_h2s_W4-11.xyz ├── 182_BzBz_T-5p4_dim_NBC10.xyz ├── 182_Glutamic-acid_xbc_YMPJ519.xyz ├── 182_hccf_W4-11.xyz ├── 183_BzBz_T-5p5_dim_NBC10.xyz ├── 183_Glutamic-acid_xbd_YMPJ519.xyz ├── 183_hcl_W4-11.xyz ├── 184_BzBz_T-5p6_dim_NBC10.xyz ├── 184_Glutamic-acid_xbe_YMPJ519.xyz ├── 184_hcn_W4-11.xyz ├── 185_BzBz_T-6p0_dim_NBC10.xyz ├── 185_Glutamic-acid_xbf_YMPJ519.xyz ├── 185_hcnh_W4-11.xyz ├── 186_BzBz_T-6p5_dim_NBC10.xyz ├── 186_Glutamic-acid_xbg_YMPJ519.xyz ├── 186_hcno_W4-11.xyz ├── 187_BzBz_T-7p0_dim_NBC10.xyz ├── 187_Glutamic-acid_xbh_YMPJ519.xyz ├── 187_hco_W4-11.xyz ├── 188_BzBz_T-7p5_dim_NBC10.xyz ├── 188_Glutamic-acid_xbi_YMPJ519.xyz ├── 188_hcof_W4-11.xyz ├── 189_BzBz_T-8p0_dim_NBC10.xyz ├── 189_Glutamic-acid_xbj_YMPJ519.xyz ├── 189_h_W4-11.xyz ├── 18_05r_BHPERI26.xyz ├── 18_202_dim_IL16.xyz ├── 18_202_monA_IL16.xyz ├── 18_202_monB_IL16.xyz ├── 18_20_G21IP.xyz ├── 18_240-120-SP_Pentane14.xyz ├── 18_6NH3_prism_CEPX33.xyz ├── 18_6_CYCONF.xyz ├── 18_Alanine_xai_YMPJ519.xyz ├── 18_ArAr_2p8_RG10.xyz ├── 18_ArAr_2p9_RG10.xyz ├── 18_ArAr_3p0_RG10.xyz ├── 18_ArAr_3p1_RG10.xyz ├── 18_ArAr_3p2_RG10.xyz ├── 18_ArAr_3p3_RG10.xyz ├── 18_ArAr_3p4_RG10.xyz ├── 18_ArAr_3p5_RG10.xyz ├── 18_ArAr_3p6_RG10.xyz ├── 18_ArAr_3p7_RG10.xyz ├── 18_ArAr_3p8_RG10.xyz ├── 18_ArAr_3p9_RG10.xyz ├── 18_ArAr_4p0_RG10.xyz ├── 18_ArAr_4p1_RG10.xyz ├── 18_ArAr_4p2_RG10.xyz ├── 18_ArAr_4p3_RG10.xyz ├── 18_ArAr_4p4_RG10.xyz ├── 18_ArAr_4p5_RG10.xyz ├── 18_ArAr_4p6_RG10.xyz ├── 18_ArAr_4p7_RG10.xyz ├── 18_ArAr_4p8_RG10.xyz ├── 18_ArAr_4p9_RG10.xyz ├── 18_ArAr_5p0_RG10.xyz ├── 18_ArAr_5p1_RG10.xyz ├── 18_ArAr_5p2_RG10.xyz ├── 18_ArAr_5p3_RG10.xyz ├── 18_ArAr_5p4_RG10.xyz ├── 18_ArAr_5p5_RG10.xyz ├── 18_ArAr_5p6_RG10.xyz ├── 18_ArAr_5p7_RG10.xyz ├── 18_ArAr_5p8_RG10.xyz ├── 18_ArAr_5p9_RG10.xyz ├── 18_ArAr_6p0_RG10.xyz ├── 18_ArAr_6p1_RG10.xyz ├── 18_ArAr_6p2_RG10.xyz ├── 18_ArAr_6p3_RG10.xyz ├── 18_ArAr_6p4_RG10.xyz ├── 18_ArAr_6p5_RG10.xyz ├── 18_ArAr_6p6_RG10.xyz ├── 18_ArAr_6p7_RG10.xyz ├── 18_ArAr_6p8_RG10.xyz ├── 18_ArAr_6p9_RG10.xyz ├── 18_ArAr_7p0_RG10.xyz ├── 18_ArAr_7p1_RG10.xyz ├── 18_ArAr_7p2_RG10.xyz ├── 18_ArAr_7p3_RG10.xyz ├── 18_ArAr_7p4_RG10.xyz ├── 18_ArAr_7p5_RG10.xyz ├── 18_ArAr_7p6_RG10.xyz ├── 18_ArAr_7p7_RG10.xyz ├── 18_ArAr_7p8_RG10.xyz ├── 18_ArAr_7p9_RG10.xyz ├── 18_ArAr_8p0_RG10.xyz ├── 18_B8_Butanediol65.xyz ├── 18_Benzene_H2S_3p200_BzDC215.xyz ├── 18_Benzene_H2S_3p300_BzDC215.xyz ├── 18_Benzene_H2S_3p400_BzDC215.xyz ├── 18_Benzene_H2S_3p500_BzDC215.xyz ├── 18_Benzene_H2S_3p600_BzDC215.xyz ├── 18_Benzene_H2S_3p650_BzDC215.xyz ├── 18_Benzene_H2S_3p700_BzDC215.xyz ├── 18_Benzene_H2S_3p750_BzDC215.xyz ├── 18_Benzene_H2S_3p800_BzDC215.xyz ├── 18_Benzene_H2S_3p850_BzDC215.xyz ├── 18_Benzene_H2S_3p900_BzDC215.xyz ├── 18_Benzene_H2S_4p000_BzDC215.xyz ├── 18_Benzene_H2S_4p100_BzDC215.xyz ├── 18_Benzene_H2S_4p200_BzDC215.xyz ├── 18_Benzene_H2S_4p300_BzDC215.xyz ├── 18_Benzene_H2S_4p500_BzDC215.xyz ├── 18_Benzene_H2S_4p750_BzDC215.xyz ├── 18_Benzene_H2S_5p000_BzDC215.xyz ├── 18_Benzene_H2S_5p250_BzDC215.xyz ├── 18_Benzene_H2S_5p500_BzDC215.xyz ├── 18_Benzene_H2S_6p000_BzDC215.xyz ├── 18_Benzene_H2S_6p500_BzDC215.xyz ├── 18_Benzene_H2S_7p000_BzDC215.xyz ├── 18_Benzene_H2S_monA_BzDC215.xyz ├── 18_Benzene_H2S_monB_BzDC215.xyz ├── 18_Br-_SF2_dim_Bauza30.xyz ├── 18_Br-_SF2_monA_Bauza30.xyz ├── 18_Br-_SF2_monB_Bauza30.xyz ├── 18_C24CageD3d_C20C24.xyz ├── 18_C2H2_H2O_OH2__pi_dim_HW30.xyz ├── 18_C2H2_H2O_OH2__pi_monA_HW30.xyz ├── 18_C2H2_H2O_OH2__pi_monB_HW30.xyz ├── 18_C5H8_BH76.xyz ├── 18_C9H7N_CO2_S_dim_CO2Nitrogen16.xyz ├── 18_C9H7N_CO2_S_monA_CO2Nitrogen16.xyz ├── 18_C9H7N_CO2_S_monB_CO2Nitrogen16.xyz ├── 18_C_Platonic24.xyz ├── 18_Cl-_HCl_dim_AHB21.xyz ├── 18_Cl-_HCl_monA_AHB21.xyz ├── 18_Cl-_HCl_monB_AHB21.xyz ├── 18_ClBrNCH_XB18.xyz ├── 18_EA_13n_G21EA.xyz ├── 18_H2O-H2O_C2v_dim_NC15.xyz ├── 18_H2O-H2O_C2v_monA_NC15.xyz ├── 18_H2O-H2O_C2v_monB_NC15.xyz ├── 18_H2O6c_WATER27.xyz ├── 18_H2ONH3_HB49.xyz ├── 18_HF-C_dim_CT20.xyz ├── 18_HF-C_monA_CT20.xyz ├── 18_HF-C_monB_CT20.xyz ├── 18_H_g+x-t+_ACONF.xyz ├── 18_Isomer8_FmH2O10.xyz ├── 18_Isomer8_Styrene45.xyz ├── 18_Isomer8_mon10_FmH2O10.xyz ├── 18_Isomer8_mon11_FmH2O10.xyz ├── 18_Isomer8_mon1_FmH2O10.xyz ├── 18_Isomer8_mon2_FmH2O10.xyz ├── 18_Isomer8_mon3_FmH2O10.xyz ├── 18_Isomer8_mon4_FmH2O10.xyz ├── 18_Isomer8_mon5_FmH2O10.xyz ├── 18_Isomer8_mon6_FmH2O10.xyz ├── 18_Isomer8_mon7_FmH2O10.xyz ├── 18_Isomer8_mon8_FmH2O10.xyz ├── 18_Isomer8_mon9_FmH2O10.xyz ├── 18_MeNH2rad+_HNBrBDE18.xyz ├── 18_O2_EA13.xyz ├── 18_O2_IP13.xyz ├── 18_OH_TA13.xyz ├── 18_O_AE18.xyz ├── 18_Product4_EIE22.xyz ├── 18_Rxn8_TS_0cat_WCPT27.xyz ├── 18_bz_NBPRC.xyz ├── 18_conf_ao_Melatonin52.xyz ├── 18_cyclic-boat-2_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon1_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon2_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon3_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon4_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon5_H2O6Bind8.xyz ├── 18_cyclic-boat-2_mon6_H2O6Bind8.xyz ├── 18_cyclohexane_dim_AlkBind12.xyz ├── 18_cyclohexane_monA_AlkBind12.xyz ├── 18_cyclohexane_monB_AlkBind12.xyz ├── 18_formamide_ch3sh_dim_DS14.xyz ├── 18_formamide_ch3sh_monA_DS14.xyz ├── 18_formamide_ch3sh_monB_DS14.xyz ├── 18_gly50-ring-big_dim_HSG.xyz ├── 18_gly50-ring-big_monA_HSG.xyz ├── 18_gly50-ring-big_monB_HSG.xyz ├── 18_h1_BSR36.xyz ├── 18_isomer8_H2O20Bind10.xyz ├── 18_isomer8_mon10_H2O20Bind10.xyz ├── 18_isomer8_mon11_H2O20Bind10.xyz ├── 18_isomer8_mon12_H2O20Bind10.xyz ├── 18_isomer8_mon13_H2O20Bind10.xyz ├── 18_isomer8_mon14_H2O20Bind10.xyz ├── 18_isomer8_mon15_H2O20Bind10.xyz ├── 18_isomer8_mon16_H2O20Bind10.xyz ├── 18_isomer8_mon17_H2O20Bind10.xyz ├── 18_isomer8_mon18_H2O20Bind10.xyz ├── 18_isomer8_mon19_H2O20Bind10.xyz ├── 18_isomer8_mon1_H2O20Bind10.xyz ├── 18_isomer8_mon20_H2O20Bind10.xyz ├── 18_isomer8_mon2_H2O20Bind10.xyz ├── 18_isomer8_mon3_H2O20Bind10.xyz ├── 18_isomer8_mon4_H2O20Bind10.xyz ├── 18_isomer8_mon5_H2O20Bind10.xyz ├── 18_isomer8_mon6_H2O20Bind10.xyz ├── 18_isomer8_mon7_H2O20Bind10.xyz ├── 18_isomer8_mon8_H2O20Bind10.xyz ├── 18_isomer8_mon9_H2O20Bind10.xyz ├── 18_methane-ethane_0p9_dim_A21x12.xyz ├── 18_methane-ethane_1p0_dim_A21x12.xyz ├── 18_methane-ethane_1p0_monA_A21x12.xyz ├── 18_methane-ethane_1p0_monB_A21x12.xyz ├── 18_methane-ethane_1p1_dim_A21x12.xyz ├── 18_methane-ethane_1p2_dim_A21x12.xyz ├── 18_methane-ethane_1p3_dim_A21x12.xyz ├── 18_methane-ethane_1p4_dim_A21x12.xyz ├── 18_methane-ethane_1p5_dim_A21x12.xyz ├── 18_methane-ethane_1p6_dim_A21x12.xyz ├── 18_methane-ethane_1p7_dim_A21x12.xyz ├── 18_methane-ethane_1p8_dim_A21x12.xyz ├── 18_methane-ethane_1p9_dim_A21x12.xyz ├── 18_methane-ethane_2p0_dim_A21x12.xyz ├── 18_octane_Alk44.xyz ├── 18a_succinic_anhydride_dimAB_3B-69.xyz ├── 18a_succinic_anhydride_dimAC_3B-69.xyz ├── 18a_succinic_anhydride_dimBC_3B-69.xyz ├── 18a_succinic_anhydride_monA_3B-69.xyz ├── 18a_succinic_anhydride_monB_3B-69.xyz ├── 18a_succinic_anhydride_monC_3B-69.xyz ├── 18a_succinic_anhydride_trim_3B-69.xyz ├── 18b_succinic_anhydride_dimAB_3B-69.xyz ├── 18b_succinic_anhydride_dimAC_3B-69.xyz ├── 18b_succinic_anhydride_dimBC_3B-69.xyz ├── 18b_succinic_anhydride_monA_3B-69.xyz ├── 18b_succinic_anhydride_monB_3B-69.xyz ├── 18b_succinic_anhydride_monC_3B-69.xyz ├── 18b_succinic_anhydride_trim_3B-69.xyz ├── 18c_succinic_anhydride_dimAB_3B-69.xyz ├── 18c_succinic_anhydride_dimAC_3B-69.xyz ├── 18c_succinic_anhydride_dimBC_3B-69.xyz ├── 18c_succinic_anhydride_monA_3B-69.xyz ├── 18c_succinic_anhydride_monB_3B-69.xyz ├── 18c_succinic_anhydride_monC_3B-69.xyz ├── 18c_succinic_anhydride_trim_3B-69.xyz ├── 18prod1_CR20.xyz ├── 18prod2_CR20.xyz ├── 18prod_DIE60.xyz ├── 18react_CR20.xyz ├── 18react_CRBH20.xyz ├── 18react_DIE60.xyz ├── 18ts_CRBH20.xyz ├── 190_BzH2S-3p2_dim_NBC10.xyz ├── 190_BzH2S-3p2_monA_NBC10.xyz ├── 190_BzH2S-3p2_monB_NBC10.xyz ├── 190_Glutamic-acid_xbk_YMPJ519.xyz ├── 190_hf_W4-11.xyz ├── 191_BzH2S-3p4_dim_NBC10.xyz ├── 191_Glutamine_xab_YMPJ519.xyz ├── 191_hnc_W4-11.xyz ├── 192_BzH2S-3p5_dim_NBC10.xyz ├── 192_Glutamine_xac_YMPJ519.xyz ├── 192_hnco_W4-11.xyz ├── 193_BzH2S-3p6_dim_NBC10.xyz ├── 193_Glutamine_xad_YMPJ519.xyz ├── 193_hnnn_W4-11.xyz ├── 194_BzH2S-3p7_dim_NBC10.xyz ├── 194_Glutamine_xae_YMPJ519.xyz ├── 194_hno_W4-11.xyz ├── 195_BzH2S-3p8_dim_NBC10.xyz ├── 195_Glutamine_xaf_YMPJ519.xyz ├── 195_hocl_W4-11.xyz ├── 196_BzH2S-3p9_dim_NBC10.xyz ├── 196_Glutamine_xag_YMPJ519.xyz ├── 196_hocn_W4-11.xyz ├── 197_BzH2S-4p0_dim_NBC10.xyz ├── 197_Glutamine_xah_YMPJ519.xyz ├── 197_hof_W4-11.xyz ├── 198_BzH2S-4p1_dim_NBC10.xyz ├── 198_Glutamine_xai_YMPJ519.xyz ├── 198_honc_W4-11.xyz ├── 199_BzH2S-4p2_dim_NBC10.xyz ├── 199_Glutamine_xaj_YMPJ519.xyz ├── 199_hoo_W4-11.xyz ├── 19_06ts_BHPERI26.xyz ├── 19_1_3-butadiene_dim_AlkBind12.xyz ├── 19_1_3-butadiene_monA_AlkBind12.xyz ├── 19_1_3-butadiene_monB_AlkBind12.xyz ├── 19_212_dim_IL16.xyz ├── 19_212_monA_IL16.xyz ├── 19_212_monB_IL16.xyz ├── 19_22_G21IP.xyz ├── 19_240-180-TS_Pentane14.xyz ├── 19_2NH3-TS_CEPX33.xyz ├── 19_7_CYCONF.xyz ├── 19_Alanine_xaj_YMPJ519.xyz ├── 19_ArKr_2p9_RG10.xyz ├── 19_ArKr_3p0_RG10.xyz ├── 19_ArKr_3p1_RG10.xyz ├── 19_ArKr_3p2_RG10.xyz ├── 19_ArKr_3p3_RG10.xyz ├── 19_ArKr_3p4_RG10.xyz ├── 19_ArKr_3p5_RG10.xyz ├── 19_ArKr_3p6_RG10.xyz ├── 19_ArKr_3p7_RG10.xyz ├── 19_ArKr_3p8_RG10.xyz ├── 19_ArKr_3p9_RG10.xyz ├── 19_ArKr_4p0_RG10.xyz ├── 19_ArKr_4p1_RG10.xyz ├── 19_ArKr_4p2_RG10.xyz ├── 19_ArKr_4p3_RG10.xyz ├── 19_ArKr_4p4_RG10.xyz ├── 19_ArKr_4p5_RG10.xyz ├── 19_ArKr_4p6_RG10.xyz ├── 19_ArKr_4p7_RG10.xyz ├── 19_ArKr_4p8_RG10.xyz ├── 19_ArKr_4p9_RG10.xyz ├── 19_ArKr_5p0_RG10.xyz ├── 19_ArKr_5p1_RG10.xyz ├── 19_ArKr_5p2_RG10.xyz ├── 19_ArKr_5p3_RG10.xyz ├── 19_ArKr_5p4_RG10.xyz ├── 19_ArKr_5p5_RG10.xyz ├── 19_ArKr_5p6_RG10.xyz ├── 19_ArKr_5p7_RG10.xyz ├── 19_ArKr_5p8_RG10.xyz ├── 19_ArKr_5p9_RG10.xyz ├── 19_ArKr_6p0_RG10.xyz ├── 19_ArKr_6p1_RG10.xyz ├── 19_ArKr_6p2_RG10.xyz ├── 19_ArKr_6p3_RG10.xyz ├── 19_ArKr_6p4_RG10.xyz ├── 19_ArKr_6p5_RG10.xyz ├── 19_ArKr_6p6_RG10.xyz ├── 19_ArKr_6p7_RG10.xyz ├── 19_ArKr_6p8_RG10.xyz ├── 19_ArKr_6p9_RG10.xyz ├── 19_ArKr_7p0_RG10.xyz ├── 19_ArKr_7p1_RG10.xyz ├── 19_ArKr_7p2_RG10.xyz ├── 19_ArKr_7p3_RG10.xyz ├── 19_ArKr_7p4_RG10.xyz ├── 19_ArKr_7p5_RG10.xyz ├── 19_ArKr_7p6_RG10.xyz ├── 19_ArKr_7p7_RG10.xyz ├── 19_ArKr_7p8_RG10.xyz ├── 19_ArKr_7p9_RG10.xyz ├── 19_ArKr_8p0_RG10.xyz ├── 19_B9_Butanediol65.xyz ├── 19_Benzene_PH3_3p400_BzDC215.xyz ├── 19_Benzene_PH3_3p500_BzDC215.xyz ├── 19_Benzene_PH3_3p600_BzDC215.xyz ├── 19_Benzene_PH3_3p700_BzDC215.xyz ├── 19_Benzene_PH3_3p800_BzDC215.xyz ├── 19_Benzene_PH3_3p900_BzDC215.xyz ├── 19_Benzene_PH3_4p000_BzDC215.xyz ├── 19_Benzene_PH3_4p050_BzDC215.xyz ├── 19_Benzene_PH3_4p100_BzDC215.xyz ├── 19_Benzene_PH3_4p200_BzDC215.xyz ├── 19_Benzene_PH3_4p300_BzDC215.xyz ├── 19_Benzene_PH3_4p400_BzDC215.xyz ├── 19_Benzene_PH3_4p500_BzDC215.xyz ├── 19_Benzene_PH3_4p750_BzDC215.xyz ├── 19_Benzene_PH3_5p000_BzDC215.xyz ├── 19_Benzene_PH3_5p250_BzDC215.xyz ├── 19_Benzene_PH3_5p500_BzDC215.xyz ├── 19_Benzene_PH3_6p000_BzDC215.xyz ├── 19_Benzene_PH3_6p500_BzDC215.xyz ├── 19_Benzene_PH3_7p000_BzDC215.xyz ├── 19_Benzene_PH3_monA_BzDC215.xyz ├── 19_Benzene_PH3_monB_BzDC215.xyz ├── 19_C12H8N2_1_CO2_IP_dim_CO2Nitrogen16.xyz ├── 19_C12H8N2_1_CO2_IP_monA_CO2Nitrogen16.xyz ├── 19_C12H8N2_1_CO2_IP_monB_CO2Nitrogen16.xyz ├── 19_C24CoronaD6h_C20C24.xyz ├── 19_C4H2_H2O_CH__O_dim_HW30.xyz ├── 19_C4H2_H2O_CH__O_monA_HW30.xyz ├── 19_C4H2_H2O_CH__O_monB_HW30.xyz ├── 19_Cl-_SeF2_dim_Bauza30.xyz ├── 19_Cl-_SeF2_monA_Bauza30.xyz ├── 19_Cl-_SeF2_monB_Bauza30.xyz ├── 19_ClBrOCH2_XB18.xyz ├── 19_EA_14_G21EA.xyz ├── 19_F_AE18.xyz ├── 19_H2O-Al_TA13.xyz ├── 19_H2O6c2_WATER27.xyz ├── 19_H2O_HB49.xyz ├── 19_H2_Platonic24.xyz ├── 19_HF-D_dim_CT20.xyz ├── 19_HF-D_monA_CT20.xyz ├── 19_HF-D_monB_CT20.xyz ├── 19_H_tgg_ACONF.xyz ├── 19_He-H2_dim_NC15.xyz ├── 19_He-H2_monA_NC15.xyz ├── 19_He-H2_monB_NC15.xyz ├── 19_Isomer9_FmH2O10.xyz ├── 19_Isomer9_Styrene45.xyz ├── 19_Isomer9_mon10_FmH2O10.xyz ├── 19_Isomer9_mon11_FmH2O10.xyz ├── 19_Isomer9_mon1_FmH2O10.xyz ├── 19_Isomer9_mon2_FmH2O10.xyz ├── 19_Isomer9_mon3_FmH2O10.xyz ├── 19_Isomer9_mon4_FmH2O10.xyz ├── 19_Isomer9_mon5_FmH2O10.xyz ├── 19_Isomer9_mon6_FmH2O10.xyz ├── 19_Isomer9_mon7_FmH2O10.xyz ├── 19_Isomer9_mon8_FmH2O10.xyz ├── 19_Isomer9_mon9_FmH2O10.xyz ├── 19_Me2NBr_HNBrBDE18.xyz ├── 19_NH3_FBr_XB51.xyz ├── 19_O+_IP13.xyz ├── 19_O-_EA13.xyz ├── 19_OH-_NH3_dim_AHB21.xyz ├── 19_OH-_NH3_monA_AHB21.xyz ├── 19_OH-_NH3_monB_AHB21.xyz ├── 19_Reactant5_EIE22.xyz ├── 19_Rxn9_TS_0cat_WCPT27.xyz ├── 19_cbut_NBPRC.xyz ├── 19_ch3cl_BH76.xyz ├── 19_conf_aq_Melatonin52.xyz ├── 19_gly50-v1_dim_HSG.xyz ├── 19_gly50-v1_monA_HSG.xyz ├── 19_gly50-v1_monB_HSG.xyz ├── 19_h10_BSR36.xyz ├── 19_h2o_ch3sch3_cs_dim_DS14.xyz ├── 19_h2o_ch3sch3_cs_monA_DS14.xyz ├── 19_h2o_ch3sch3_cs_monB_DS14.xyz ├── 19_isobutane_Alk44.xyz ├── 19_isomer9_H2O20Bind10.xyz ├── 19_isomer9_mon10_H2O20Bind10.xyz ├── 19_isomer9_mon11_H2O20Bind10.xyz ├── 19_isomer9_mon12_H2O20Bind10.xyz ├── 19_isomer9_mon13_H2O20Bind10.xyz ├── 19_isomer9_mon14_H2O20Bind10.xyz ├── 19_isomer9_mon15_H2O20Bind10.xyz ├── 19_isomer9_mon16_H2O20Bind10.xyz ├── 19_isomer9_mon17_H2O20Bind10.xyz ├── 19_isomer9_mon18_H2O20Bind10.xyz ├── 19_isomer9_mon19_H2O20Bind10.xyz ├── 19_isomer9_mon1_H2O20Bind10.xyz ├── 19_isomer9_mon20_H2O20Bind10.xyz ├── 19_isomer9_mon2_H2O20Bind10.xyz ├── 19_isomer9_mon3_H2O20Bind10.xyz ├── 19_isomer9_mon4_H2O20Bind10.xyz ├── 19_isomer9_mon5_H2O20Bind10.xyz ├── 19_isomer9_mon6_H2O20Bind10.xyz ├── 19_isomer9_mon7_H2O20Bind10.xyz ├── 19_isomer9_mon8_H2O20Bind10.xyz ├── 19_isomer9_mon9_H2O20Bind10.xyz ├── 19_methane-dimer_0p9_dim_A21x12.xyz ├── 19_methane-dimer_1p0_dim_A21x12.xyz ├── 19_methane-dimer_1p0_monA_A21x12.xyz ├── 19_methane-dimer_1p0_monB_A21x12.xyz ├── 19_methane-dimer_1p1_dim_A21x12.xyz ├── 19_methane-dimer_1p2_dim_A21x12.xyz ├── 19_methane-dimer_1p3_dim_A21x12.xyz ├── 19_methane-dimer_1p4_dim_A21x12.xyz ├── 19_methane-dimer_1p5_dim_A21x12.xyz ├── 19_methane-dimer_1p6_dim_A21x12.xyz ├── 19_methane-dimer_1p7_dim_A21x12.xyz ├── 19_methane-dimer_1p8_dim_A21x12.xyz ├── 19_methane-dimer_1p9_dim_A21x12.xyz ├── 19_methane-dimer_2p0_dim_A21x12.xyz ├── 19a_benzene_dimAB_3B-69.xyz ├── 19a_benzene_dimAC_3B-69.xyz ├── 19a_benzene_dimBC_3B-69.xyz ├── 19a_benzene_monA_3B-69.xyz ├── 19a_benzene_monB_3B-69.xyz ├── 19a_benzene_monC_3B-69.xyz ├── 19a_benzene_trim_3B-69.xyz ├── 19b_benzene_dimAB_3B-69.xyz ├── 19b_benzene_dimAC_3B-69.xyz ├── 19b_benzene_dimBC_3B-69.xyz ├── 19b_benzene_monA_3B-69.xyz ├── 19b_benzene_monB_3B-69.xyz ├── 19b_benzene_monC_3B-69.xyz ├── 19b_benzene_trim_3B-69.xyz ├── 19c_benzene_dimAB_3B-69.xyz ├── 19c_benzene_dimAC_3B-69.xyz ├── 19c_benzene_dimBC_3B-69.xyz ├── 19c_benzene_monA_3B-69.xyz ├── 19c_benzene_monB_3B-69.xyz ├── 19c_benzene_monC_3B-69.xyz ├── 19c_benzene_trim_3B-69.xyz ├── 19prod1_CR20.xyz ├── 19prod2_CR20.xyz ├── 19prod_DIE60.xyz ├── 19react_CR20.xyz ├── 19react_CRBH20.xyz ├── 19react_DIE60.xyz ├── 19ts_CRBH20.xyz ├── 1prod1_CR20.xyz ├── 1prod2_CR20.xyz ├── 1prod_DIE60.xyz ├── 1react_CR20.xyz ├── 1react_CRBH20.xyz ├── 1react_DIE60.xyz ├── 1ts_CRBH20.xyz ├── 200_BzH2S-4p5_dim_NBC10.xyz ├── 200_Glutamine_xak_YMPJ519.xyz ├── 200_hooh_W4-11.xyz ├── 201_BzH2S-4p75_dim_NBC10.xyz ├── 201_Glutamine_xal_YMPJ519.xyz ├── 201_hs_W4-11.xyz ├── 202_BzH2S-5p0_dim_NBC10.xyz ├── 202_Glutamine_xam_YMPJ519.xyz ├── 202_ketene_W4-11.xyz ├── 203_BzH2S-5p25_dim_NBC10.xyz ├── 203_Glutamine_xan_YMPJ519.xyz ├── 203_methanol_W4-11.xyz ├── 204_BzH2S-5p5_dim_NBC10.xyz ├── 204_Glutamine_xao_YMPJ519.xyz ├── 204_n2_W4-11.xyz ├── 205_BzH2S-6p0_dim_NBC10.xyz ├── 205_Glutamine_xap_YMPJ519.xyz ├── 205_n2h4_W4-11.xyz ├── 206_BzH2S-6p5_dim_NBC10.xyz ├── 206_Glutamine_xaq_YMPJ519.xyz ├── 206_n2h_W4-11.xyz ├── 207_BzH2S-7p0_dim_NBC10.xyz ├── 207_Glutamine_xar_YMPJ519.xyz ├── 207_n2o_W4-11.xyz ├── 208_BzH2S-7p5_dim_NBC10.xyz ├── 208_Glutamine_xas_YMPJ519.xyz ├── 208_nccn_W4-11.xyz ├── 209_BzMe-3p2_dim_NBC10.xyz ├── 209_BzMe-3p2_monA_NBC10.xyz ├── 209_BzMe-3p2_monB_NBC10.xyz ├── 209_Glutamine_xat_YMPJ519.xyz ├── 209_n_W4-11.xyz ├── 20_07r_BHPERI26.xyz ├── 20_1_3_5-hexatriene_dim_AlkBind12.xyz ├── 20_1_3_5-hexatriene_monA_AlkBind12.xyz ├── 20_1_3_5-hexatriene_monB_AlkBind12.xyz ├── 20_213_dim_IL16.xyz ├── 20_213_monA_IL16.xyz ├── 20_213_monB_IL16.xyz ├── 20_25_G21IP.xyz ├── 20_280-080-TS_Pentane14.xyz ├── 20_3NH3-TS_CEPX33.xyz ├── 20_8_CYCONF.xyz ├── 20_Alanine_xak_YMPJ519.xyz ├── 20_Ar-methane_0p9_dim_A21x12.xyz ├── 20_Ar-methane_1p0_dim_A21x12.xyz ├── 20_Ar-methane_1p0_monA_A21x12.xyz ├── 20_Ar-methane_1p0_monB_A21x12.xyz ├── 20_Ar-methane_1p1_dim_A21x12.xyz ├── 20_Ar-methane_1p2_dim_A21x12.xyz ├── 20_Ar-methane_1p3_dim_A21x12.xyz ├── 20_Ar-methane_1p4_dim_A21x12.xyz ├── 20_Ar-methane_1p5_dim_A21x12.xyz ├── 20_Ar-methane_1p6_dim_A21x12.xyz ├── 20_Ar-methane_1p7_dim_A21x12.xyz ├── 20_Ar-methane_1p8_dim_A21x12.xyz ├── 20_Ar-methane_1p9_dim_A21x12.xyz ├── 20_Ar-methane_2p0_dim_A21x12.xyz ├── 20_B10_Butanediol65.xyz ├── 20_Benzene_SiH4_3p600_BzDC215.xyz ├── 20_Benzene_SiH4_3p700_BzDC215.xyz ├── 20_Benzene_SiH4_3p800_BzDC215.xyz ├── 20_Benzene_SiH4_3p900_BzDC215.xyz ├── 20_Benzene_SiH4_4p000_BzDC215.xyz ├── 20_Benzene_SiH4_4p100_BzDC215.xyz ├── 20_Benzene_SiH4_4p150_BzDC215.xyz ├── 20_Benzene_SiH4_4p200_BzDC215.xyz ├── 20_Benzene_SiH4_4p250_BzDC215.xyz ├── 20_Benzene_SiH4_4p300_BzDC215.xyz ├── 20_Benzene_SiH4_4p400_BzDC215.xyz ├── 20_Benzene_SiH4_4p500_BzDC215.xyz ├── 20_Benzene_SiH4_4p750_BzDC215.xyz ├── 20_Benzene_SiH4_5p000_BzDC215.xyz ├── 20_Benzene_SiH4_5p250_BzDC215.xyz ├── 20_Benzene_SiH4_5p500_BzDC215.xyz ├── 20_Benzene_SiH4_6p000_BzDC215.xyz ├── 20_Benzene_SiH4_6p500_BzDC215.xyz ├── 20_Benzene_SiH4_7p000_BzDC215.xyz ├── 20_Benzene_SiH4_monA_BzDC215.xyz ├── 20_Benzene_SiH4_monB_BzDC215.xyz ├── 20_Br-_SeF2_dim_Bauza30.xyz ├── 20_Br-_SeF2_monA_Bauza30.xyz ├── 20_Br-_SeF2_monB_Bauza30.xyz ├── 20_C12H8N2_1_CO2_S_dim_CO2Nitrogen16.xyz ├── 20_C12H8N2_1_CO2_S_monA_CO2Nitrogen16.xyz ├── 20_C12H8N2_1_CO2_S_monB_CO2Nitrogen16.xyz ├── 20_C24RingC12h_C20C24.xyz ├── 20_C4H2_H2O_CH__Op_dim_HW30.xyz ├── 20_C4H2_H2O_CH__Op_monA_HW30.xyz ├── 20_C4H2_H2O_CH__Op_monB_HW30.xyz ├── 20_CH4_Platonic24.xyz ├── 20_EA_14n_G21EA.xyz ├── 20_H2O-Be+_TA13.xyz ├── 20_H2O8d2d_WATER27.xyz ├── 20_H3OH2O_HB49.xyz ├── 20_HF-E_dim_CT20.xyz ├── 20_HF-E_monA_CT20.xyz ├── 20_HF-E_monB_CT20.xyz ├── 20_H_tgt_ACONF.xyz ├── 20_He-He_dim_NC15.xyz ├── 20_He-He_monA_NC15.xyz ├── 20_He-He_monB_NC15.xyz ├── 20_Isomer10_FmH2O10.xyz ├── 20_Isomer10_Styrene45.xyz ├── 20_Isomer10_mon10_FmH2O10.xyz ├── 20_Isomer10_mon11_FmH2O10.xyz ├── 20_Isomer10_mon1_FmH2O10.xyz ├── 20_Isomer10_mon2_FmH2O10.xyz ├── 20_Isomer10_mon3_FmH2O10.xyz ├── 20_Isomer10_mon4_FmH2O10.xyz ├── 20_Isomer10_mon5_FmH2O10.xyz ├── 20_Isomer10_mon6_FmH2O10.xyz ├── 20_Isomer10_mon7_FmH2O10.xyz ├── 20_Isomer10_mon8_FmH2O10.xyz ├── 20_Isomer10_mon9_FmH2O10.xyz ├── 20_KrKr_3p0_RG10.xyz ├── 20_KrKr_3p1_RG10.xyz ├── 20_KrKr_3p2_RG10.xyz ├── 20_KrKr_3p3_RG10.xyz ├── 20_KrKr_3p4_RG10.xyz ├── 20_KrKr_3p5_RG10.xyz ├── 20_KrKr_3p6_RG10.xyz ├── 20_KrKr_3p7_RG10.xyz ├── 20_KrKr_3p8_RG10.xyz ├── 20_KrKr_3p9_RG10.xyz ├── 20_KrKr_4p0_RG10.xyz ├── 20_KrKr_4p1_RG10.xyz ├── 20_KrKr_4p2_RG10.xyz ├── 20_KrKr_4p3_RG10.xyz ├── 20_KrKr_4p4_RG10.xyz ├── 20_KrKr_4p5_RG10.xyz ├── 20_KrKr_4p6_RG10.xyz ├── 20_KrKr_4p7_RG10.xyz ├── 20_KrKr_4p8_RG10.xyz ├── 20_KrKr_4p9_RG10.xyz ├── 20_KrKr_5p0_RG10.xyz ├── 20_KrKr_5p1_RG10.xyz ├── 20_KrKr_5p2_RG10.xyz ├── 20_KrKr_5p3_RG10.xyz ├── 20_KrKr_5p4_RG10.xyz ├── 20_KrKr_5p5_RG10.xyz ├── 20_KrKr_5p6_RG10.xyz ├── 20_KrKr_5p7_RG10.xyz ├── 20_KrKr_5p8_RG10.xyz ├── 20_KrKr_5p9_RG10.xyz ├── 20_KrKr_6p0_RG10.xyz ├── 20_KrKr_6p1_RG10.xyz ├── 20_KrKr_6p2_RG10.xyz ├── 20_KrKr_6p3_RG10.xyz ├── 20_KrKr_6p4_RG10.xyz ├── 20_KrKr_6p5_RG10.xyz ├── 20_KrKr_6p6_RG10.xyz ├── 20_KrKr_6p7_RG10.xyz ├── 20_KrKr_6p8_RG10.xyz ├── 20_KrKr_6p9_RG10.xyz ├── 20_KrKr_7p0_RG10.xyz ├── 20_KrKr_7p1_RG10.xyz ├── 20_KrKr_7p2_RG10.xyz ├── 20_KrKr_7p3_RG10.xyz ├── 20_KrKr_7p4_RG10.xyz ├── 20_KrKr_7p5_RG10.xyz ├── 20_KrKr_7p6_RG10.xyz ├── 20_KrKr_7p7_RG10.xyz ├── 20_KrKr_7p8_RG10.xyz ├── 20_KrKr_7p9_RG10.xyz ├── 20_KrKr_8p0_RG10.xyz ├── 20_Me2Nrad_HNBrBDE18.xyz ├── 20_NH3_FCl_XB51.xyz ├── 20_Ne_AE18.xyz ├── 20_OH-_H2O_dim_AHB21.xyz ├── 20_OH-_H2O_monA_AHB21.xyz ├── 20_OH-_H2O_monB_AHB21.xyz ├── 20_O_EA13.xyz ├── 20_O_IP13.xyz ├── 20_Product5_EIE22.xyz ├── 20_Rxn1_TS_1cat_WCPT27.xyz ├── 20_ch3f_BH76.xyz ├── 20_ch_NBPRC.xyz ├── 20_conf_as_Melatonin52.xyz ├── 20_gly127_dim_HSG.xyz ├── 20_gly127_monA_HSG.xyz ├── 20_gly127_monB_HSG.xyz ├── 20_h11_BSR36.xyz ├── 20_h2o_dimer_cs_dim_DS14.xyz ├── 20_h2o_dimer_cs_monA_DS14.xyz ├── 20_h2o_dimer_cs_monB_DS14.xyz ├── 20_isomer10_H2O20Bind10.xyz ├── 20_isomer10_mon10_H2O20Bind10.xyz ├── 20_isomer10_mon11_H2O20Bind10.xyz ├── 20_isomer10_mon12_H2O20Bind10.xyz ├── 20_isomer10_mon13_H2O20Bind10.xyz ├── 20_isomer10_mon14_H2O20Bind10.xyz ├── 20_isomer10_mon15_H2O20Bind10.xyz ├── 20_isomer10_mon16_H2O20Bind10.xyz ├── 20_isomer10_mon17_H2O20Bind10.xyz ├── 20_isomer10_mon18_H2O20Bind10.xyz ├── 20_isomer10_mon19_H2O20Bind10.xyz ├── 20_isomer10_mon1_H2O20Bind10.xyz ├── 20_isomer10_mon20_H2O20Bind10.xyz ├── 20_isomer10_mon2_H2O20Bind10.xyz ├── 20_isomer10_mon3_H2O20Bind10.xyz ├── 20_isomer10_mon4_H2O20Bind10.xyz ├── 20_isomer10_mon5_H2O20Bind10.xyz ├── 20_isomer10_mon6_H2O20Bind10.xyz ├── 20_isomer10_mon7_H2O20Bind10.xyz ├── 20_isomer10_mon8_H2O20Bind10.xyz ├── 20_isomer10_mon9_H2O20Bind10.xyz ├── 20_isopentane_Alk44.xyz ├── 20a_maleic_acid_dimAB_3B-69.xyz ├── 20a_maleic_acid_dimAC_3B-69.xyz ├── 20a_maleic_acid_dimBC_3B-69.xyz ├── 20a_maleic_acid_monA_3B-69.xyz ├── 20a_maleic_acid_monB_3B-69.xyz ├── 20a_maleic_acid_monC_3B-69.xyz ├── 20a_maleic_acid_trim_3B-69.xyz ├── 20b_maleic_acid_dimAB_3B-69.xyz ├── 20b_maleic_acid_dimAC_3B-69.xyz ├── 20b_maleic_acid_dimBC_3B-69.xyz ├── 20b_maleic_acid_monA_3B-69.xyz ├── 20b_maleic_acid_monB_3B-69.xyz ├── 20b_maleic_acid_monC_3B-69.xyz ├── 20b_maleic_acid_trim_3B-69.xyz ├── 20c_maleic_acid_dimAB_3B-69.xyz ├── 20c_maleic_acid_dimAC_3B-69.xyz ├── 20c_maleic_acid_dimBC_3B-69.xyz ├── 20c_maleic_acid_monA_3B-69.xyz ├── 20c_maleic_acid_monB_3B-69.xyz ├── 20c_maleic_acid_monC_3B-69.xyz ├── 20c_maleic_acid_trim_3B-69.xyz ├── 20prod1_CR20.xyz ├── 20prod2_CR20.xyz ├── 20prod_DIE60.xyz ├── 20react_CR20.xyz ├── 20react_CRBH20.xyz ├── 20react_DIE60.xyz ├── 20ts_CRBH20.xyz ├── 210_BzMe-3p3_dim_NBC10.xyz ├── 210_Glutamine_xau_YMPJ519.xyz ├── 210_nh2cl_W4-11.xyz ├── 211_BzMe-3p4_dim_NBC10.xyz ├── 211_Glutamine_xav_YMPJ519.xyz ├── 211_nh2_W4-11.xyz ├── 212_BzMe-3p5_dim_NBC10.xyz ├── 212_Glycine_xab_YMPJ519.xyz ├── 212_nh3_W4-11.xyz ├── 213_BzMe-3p6_dim_NBC10.xyz ├── 213_Glycine_xac_YMPJ519.xyz ├── 213_nh_W4-11.xyz ├── 214_BzMe-3p7_dim_NBC10.xyz ├── 214_Glycine_xad_YMPJ519.xyz ├── 214_no2_W4-11.xyz ├── 215_BzMe-3p8_dim_NBC10.xyz ├── 215_Glycine_xae_YMPJ519.xyz ├── 215_no_W4-11.xyz ├── 216_BzMe-3p9_dim_NBC10.xyz ├── 216_Glycine_xaf_YMPJ519.xyz ├── 216_o2_W4-11.xyz ├── 217_BzMe-4p0_dim_NBC10.xyz ├── 217_Glycine_xag_YMPJ519.xyz ├── 217_o3_W4-11.xyz ├── 218_BzMe-4p1_dim_NBC10.xyz ├── 218_Glycine_xah_YMPJ519.xyz ├── 218_oclo_W4-11.xyz ├── 219_BzMe-4p2_dim_NBC10.xyz ├── 219_Glycine_xai_YMPJ519.xyz ├── 219_o_W4-11.xyz ├── 21_07ts_BHPERI26.xyz ├── 21_1_3-cyclobutadiene_dim_AlkBind12.xyz ├── 21_1_3-cyclobutadiene_monA_AlkBind12.xyz ├── 21_1_3-cyclobutadiene_monB_AlkBind12.xyz ├── 21_214_dim_IL16.xyz ├── 21_214_monA_IL16.xyz ├── 21_214_monB_IL16.xyz ├── 21_26_G21IP.xyz ├── 21_4NH3-TS_CEPX33.xyz ├── 21_9_CYCONF.xyz ├── 21_Alanine_xal_YMPJ519.xyz ├── 21_Ar-ethene_0p9_dim_A21x12.xyz ├── 21_Ar-ethene_1p0_dim_A21x12.xyz ├── 21_Ar-ethene_1p0_monA_A21x12.xyz ├── 21_Ar-ethene_1p0_monB_A21x12.xyz ├── 21_Ar-ethene_1p1_dim_A21x12.xyz ├── 21_Ar-ethene_1p2_dim_A21x12.xyz ├── 21_Ar-ethene_1p3_dim_A21x12.xyz ├── 21_Ar-ethene_1p4_dim_A21x12.xyz ├── 21_Ar-ethene_1p5_dim_A21x12.xyz ├── 21_Ar-ethene_1p6_dim_A21x12.xyz ├── 21_Ar-ethene_1p7_dim_A21x12.xyz ├── 21_Ar-ethene_1p8_dim_A21x12.xyz ├── 21_Ar-ethene_1p9_dim_A21x12.xyz ├── 21_Ar-ethene_2p0_dim_A21x12.xyz ├── 21_B11_Butanediol65.xyz ├── 21_C12H8N2_2_CO2_IP_dim_CO2Nitrogen16.xyz ├── 21_C12H8N2_2_CO2_IP_monA_CO2Nitrogen16.xyz ├── 21_C12H8N2_2_CO2_IP_monB_CO2Nitrogen16.xyz ├── 21_C2H6_Platonic24.xyz ├── 21_C4H2_H2O_OH__pi_dim_HW30.xyz ├── 21_C4H2_H2O_OH__pi_monA_HW30.xyz ├── 21_C4H2_H2O_OH__pi_monB_HW30.xyz ├── 21_EA_15_G21EA.xyz ├── 21_GG_Pentane14.xyz ├── 21_H2O-Br_TA13.xyz ├── 21_H2O8s4_WATER27.xyz ├── 21_H3N_SF2_dim_Bauza30.xyz ├── 21_H3N_SF2_monA_Bauza30.xyz ├── 21_H3N_SF2_monB_Bauza30.xyz ├── 21_H3O_HB49.xyz ├── 21_HNC-A_dim_CT20.xyz ├── 21_HNC-A_monA_CT20.xyz ├── 21_HNC-A_monB_CT20.xyz ├── 21_H_t+g+x-_ACONF.xyz ├── 21_He-LiH_dim_NC15.xyz ├── 21_He-LiH_monA_NC15.xyz ├── 21_He-LiH_monB_NC15.xyz ├── 21_Isomer11_Styrene45.xyz ├── 21_Me2NHBr+_HNBrBDE18.xyz ├── 21_N3-_NH3_dim_AHB21.xyz ├── 21_N3-_NH3_monA_AHB21.xyz ├── 21_N3-_NH3_monB_AHB21.xyz ├── 21_NH3_NBS_XB51.xyz ├── 21_Na_AE18.xyz ├── 21_OH+_IP13.xyz ├── 21_OH-_EA13.xyz ├── 21_Reactant6_EIE22.xyz ├── 21_Rxn2_TS_1cat_WCPT27.xyz ├── 21_ch3fclts_BH76.xyz ├── 21_conf_au_Melatonin52.xyz ├── 21_gly148_dim_HSG.xyz ├── 21_gly148_monA_HSG.xyz ├── 21_gly148_monB_HSG.xyz ├── 21_h12_BSR36.xyz ├── 21_h2_lower_NBPRC.xyz ├── 21_h2o_h2s_cs_dim_DS14.xyz ├── 21_h2o_h2s_cs_monA_DS14.xyz ├── 21_h2o_h2s_cs_monB_DS14.xyz ├── 21_isohexane_Alk44.xyz ├── 21a_p-benzoquinone_dimAB_3B-69.xyz ├── 21a_p-benzoquinone_dimAC_3B-69.xyz ├── 21a_p-benzoquinone_dimBC_3B-69.xyz ├── 21a_p-benzoquinone_monA_3B-69.xyz ├── 21a_p-benzoquinone_monB_3B-69.xyz ├── 21a_p-benzoquinone_monC_3B-69.xyz ├── 21a_p-benzoquinone_trim_3B-69.xyz ├── 21b_p-benzoquinone_dimAB_3B-69.xyz ├── 21b_p-benzoquinone_dimAC_3B-69.xyz ├── 21b_p-benzoquinone_dimBC_3B-69.xyz ├── 21b_p-benzoquinone_monA_3B-69.xyz ├── 21b_p-benzoquinone_monB_3B-69.xyz ├── 21b_p-benzoquinone_monC_3B-69.xyz ├── 21b_p-benzoquinone_trim_3B-69.xyz ├── 21c_p-benzoquinone_dimAB_3B-69.xyz ├── 21c_p-benzoquinone_dimAC_3B-69.xyz ├── 21c_p-benzoquinone_dimBC_3B-69.xyz ├── 21c_p-benzoquinone_monA_3B-69.xyz ├── 21c_p-benzoquinone_monB_3B-69.xyz ├── 21c_p-benzoquinone_monC_3B-69.xyz ├── 21c_p-benzoquinone_trim_3B-69.xyz ├── 21prod_DIE60.xyz ├── 21react_DIE60.xyz ├── 220_BzMe-4p4_dim_NBC10.xyz ├── 220_Glycine_xaj_YMPJ519.xyz ├── 220_ocs_W4-11.xyz ├── 221_BzMe-4p6_dim_NBC10.xyz ├── 221_Histidine_xab_YMPJ519.xyz ├── 221_of_W4-11.xyz ├── 222_BzMe-4p8_dim_NBC10.xyz ├── 222_Histidine_xac_YMPJ519.xyz ├── 222_oh_W4-11.xyz ├── 223_BzMe-5p0_dim_NBC10.xyz ├── 223_Histidine_xad_YMPJ519.xyz ├── 223_oxirane_W4-11.xyz ├── 224_BzMe-5p2_dim_NBC10.xyz ├── 224_Histidine_xae_YMPJ519.xyz ├── 224_oxirene_W4-11.xyz ├── 225_BzMe-5p4_dim_NBC10.xyz ├── 225_Histidine_xaf_YMPJ519.xyz ├── 225_p2_W4-11.xyz ├── 226_BzMe-5p6_dim_NBC10.xyz ├── 226_Histidine_xag_YMPJ519.xyz ├── 226_p4_W4-11.xyz ├── 227_BzMe-6p0_dim_NBC10.xyz ├── 227_Histidine_xah_YMPJ519.xyz ├── 227_p_W4-11.xyz ├── 228_Histidine_xai_YMPJ519.xyz ├── 228_MeMe-3p2_dim_NBC10.xyz ├── 228_MeMe-3p2_monA_NBC10.xyz ├── 228_MeMe-3p2_monB_NBC10.xyz ├── 228_ph3_W4-11.xyz ├── 229_Histidine_xaj_YMPJ519.xyz ├── 229_MeMe-3p3_dim_NBC10.xyz ├── 229_propane_W4-11.xyz ├── 22_08ts_BHPERI26.xyz ├── 22_227_dim_IL16.xyz ├── 22_227_monA_IL16.xyz ├── 22_227_monB_IL16.xyz ├── 22_30_G21IP.xyz ├── 22_Arginine_xab_YMPJ519.xyz ├── 22_B12_Butanediol65.xyz ├── 22_C12H8N2_2_CO2_S_dim_CO2Nitrogen16.xyz ├── 22_C12H8N2_2_CO2_S_monA_CO2Nitrogen16.xyz ├── 22_C12H8N2_2_CO2_S_monB_CO2Nitrogen16.xyz ├── 22_C4H10_Platonic24.xyz ├── 22_C4H2_H2O_OH2__pi_dim_HW30.xyz ├── 22_C4H2_H2O_OH2__pi_monA_HW30.xyz ├── 22_C4H2_H2O_OH2__pi_monB_HW30.xyz ├── 22_EA_15n_G21EA.xyz ├── 22_GX-_Pentane14.xyz ├── 22_H2O_CEPX33.xyz ├── 22_H2_upper_NBPRC.xyz ├── 22_H3N_SeF2_dim_Bauza30.xyz ├── 22_H3N_SeF2_monA_Bauza30.xyz ├── 22_H3N_SeF2_monB_Bauza30.xyz ├── 22_H3Op_WATER27.xyz ├── 22_HCCH2O_HB49.xyz ├── 22_HNC-B_dim_CT20.xyz ├── 22_HNC-B_monA_CT20.xyz ├── 22_HNC-B_monB_CT20.xyz ├── 22_HOH-CH3_TA13.xyz ├── 22_H_ttt_ACONF.xyz ├── 22_Isomer12_Styrene45.xyz ├── 22_Me2NHrad+_HNBrBDE18.xyz ├── 22_Mg_AE18.xyz ├── 22_N2-N2_D2h_dim_NC15.xyz ├── 22_N2-N2_D2h_monA_NC15.xyz ├── 22_N2-N2_D2h_monB_NC15.xyz ├── 22_N3-_H2O_dim_AHB21.xyz ├── 22_N3-_H2O_monA_AHB21.xyz ├── 22_N3-_H2O_monB_AHB21.xyz ├── 22_OH_EA13.xyz ├── 22_OH_IP13.xyz ├── 22_Product6_EIE22.xyz ├── 22_Rxn3_TS_1cat_WCPT27.xyz ├── 22_benzene_dim_AlkBind12.xyz ├── 22_benzene_monA_AlkBind12.xyz ├── 22_benzene_monB_AlkBind12.xyz ├── 22_ch3_lower_BH76.xyz ├── 22_conf_aw_Melatonin52.xyz ├── 22_h13_BSR36.xyz ├── 22_h2s_ch4_dim_DS14.xyz ├── 22_h2s_ch4_monA_DS14.xyz ├── 22_h2s_ch4_monB_DS14.xyz ├── 22_ile48-big_dim_HSG.xyz ├── 22_ile48-big_monA_HSG.xyz ├── 22_ile48-big_monB_HSG.xyz ├── 22_isoheptane_Alk44.xyz ├── 22a_uracil_dimAB_3B-69.xyz ├── 22a_uracil_dimAC_3B-69.xyz ├── 22a_uracil_dimBC_3B-69.xyz ├── 22a_uracil_monA_3B-69.xyz ├── 22a_uracil_monB_3B-69.xyz ├── 22a_uracil_monC_3B-69.xyz ├── 22a_uracil_trim_3B-69.xyz ├── 22b_uracil_dimAB_3B-69.xyz ├── 22b_uracil_dimAC_3B-69.xyz ├── 22b_uracil_dimBC_3B-69.xyz ├── 22b_uracil_monA_3B-69.xyz ├── 22b_uracil_monB_3B-69.xyz ├── 22b_uracil_monC_3B-69.xyz ├── 22b_uracil_trim_3B-69.xyz ├── 22c_uracil_dimAB_3B-69.xyz ├── 22c_uracil_dimAC_3B-69.xyz ├── 22c_uracil_dimBC_3B-69.xyz ├── 22c_uracil_monA_3B-69.xyz ├── 22c_uracil_monB_3B-69.xyz ├── 22c_uracil_monC_3B-69.xyz ├── 22c_uracil_trim_3B-69.xyz ├── 22prod_DIE60.xyz ├── 22react_DIE60.xyz ├── 230_Histidine_xak_YMPJ519.xyz ├── 230_MeMe-3p4_dim_NBC10.xyz ├── 230_propene_W4-11.xyz ├── 231_Histidine_xal_YMPJ519.xyz ├── 231_MeMe-3p5_dim_NBC10.xyz ├── 231_propyne_W4-11.xyz ├── 232_Histidine_xam_YMPJ519.xyz ├── 232_MeMe-3p6_dim_NBC10.xyz ├── 232_s2_W4-11.xyz ├── 233_Histidine_xan_YMPJ519.xyz ├── 233_MeMe-3p7_dim_NBC10.xyz ├── 233_s2o_W4-11.xyz ├── 234_Histidine_xao_YMPJ519.xyz ├── 234_MeMe-3p8_dim_NBC10.xyz ├── 234_s3_W4-11.xyz ├── 235_Histidine_xap_YMPJ519.xyz ├── 235_MeMe-3p9_dim_NBC10.xyz ├── 235_s4-c2v_W4-11.xyz ├── 236_Histidine_xaq_YMPJ519.xyz ├── 236_MeMe-4p0_dim_NBC10.xyz ├── 236_s_W4-11.xyz ├── 237_Histidine_xar_YMPJ519.xyz ├── 237_MeMe-4p1_dim_NBC10.xyz ├── 237_si2h6_W4-11.xyz ├── 238_Histidine_xas_YMPJ519.xyz ├── 238_MeMe-4p2_dim_NBC10.xyz ├── 238_si_W4-11.xyz ├── 239_Histidine_xat_YMPJ519.xyz ├── 239_MeMe-4p3_dim_NBC10.xyz ├── 239_sif4_W4-11.xyz ├── 23_09r_BHPERI26.xyz ├── 23_228_dim_IL16.xyz ├── 23_228_monA_IL16.xyz ├── 23_228_monB_IL16.xyz ├── 23_2H2O_CEPX33.xyz ├── 23_34_G21IP.xyz ├── 23_Al_AE18.xyz ├── 23_Arginine_xac_YMPJ519.xyz ├── 23_B13_Butanediol65.xyz ├── 23_C15H9N_CO2_IP_dim_CO2Nitrogen16.xyz ├── 23_C15H9N_CO2_IP_monA_CO2Nitrogen16.xyz ├── 23_C15H9N_CO2_IP_monB_CO2Nitrogen16.xyz ├── 23_C2H4_H2O_OH__pi_dim_HW30.xyz ├── 23_C2H4_H2O_OH__pi_monA_HW30.xyz ├── 23_C2H4_H2O_OH__pi_monB_HW30.xyz ├── 23_Cl-_S=CF2_dim_Bauza30.xyz ├── 23_Cl-_S=CF2_monA_Bauza30.xyz ├── 23_Cl-_S=CF2_monB_Bauza30.xyz ├── 23_EA_16_G21EA.xyz ├── 23_F3CNHBr_HNBrBDE18.xyz ├── 23_FBr_XB18.xyz ├── 23_H2O-Cl_TA13.xyz ├── 23_H3OpH2O_WATER27.xyz ├── 23_HCC_HB49.xyz ├── 23_HNC-C_dim_CT20.xyz ├── 23_HNC-C_monA_CT20.xyz ├── 23_HNC-C_monB_CT20.xyz ├── 23_H_x+g-g-_ACONF.xyz ├── 23_Isomer13_Styrene45.xyz ├── 23_K_Cl_NBPRC.xyz ├── 23_N2-N2_dim_NC15.xyz ├── 23_N2-N2_monA_NC15.xyz ├── 23_N2-N2_monB_NC15.xyz ├── 23_N3-_HF_dim_AHB21.xyz ├── 23_N3-_HF_monA_AHB21.xyz ├── 23_N3-_HF_monB_AHB21.xyz ├── 23_NH3_PhBr_XB51.xyz ├── 23_P+_IP13.xyz ├── 23_P-_EA13.xyz ├── 23_Reactant7_EIE22.xyz ├── 23_Rxn4_TS_1cat_WCPT27.xyz ├── 23_TG_Pentane14.xyz ├── 23_ch3oh_lower_BH76.xyz ├── 23_conf_ay_Melatonin52.xyz ├── 23_h14_BSR36.xyz ├── 23_h2s_dimer_cs_dim_DS14.xyz ├── 23_h2s_dimer_cs_monA_DS14.xyz ├── 23_h2s_dimer_cs_monB_DS14.xyz ├── 23_ile147_dim_HSG.xyz ├── 23_ile147_monA_HSG.xyz ├── 23_ile147_monB_HSG.xyz ├── 23_isooctane_Alk44.xyz ├── 23a_cyclobutylfuran_dimAB_3B-69.xyz ├── 23a_cyclobutylfuran_dimAC_3B-69.xyz ├── 23a_cyclobutylfuran_dimBC_3B-69.xyz ├── 23a_cyclobutylfuran_monA_3B-69.xyz ├── 23a_cyclobutylfuran_monB_3B-69.xyz ├── 23a_cyclobutylfuran_monC_3B-69.xyz ├── 23a_cyclobutylfuran_trim_3B-69.xyz ├── 23b_cyclobutylfuran_dimAB_3B-69.xyz ├── 23b_cyclobutylfuran_dimAC_3B-69.xyz ├── 23b_cyclobutylfuran_dimBC_3B-69.xyz ├── 23b_cyclobutylfuran_monA_3B-69.xyz ├── 23b_cyclobutylfuran_monB_3B-69.xyz ├── 23b_cyclobutylfuran_monC_3B-69.xyz ├── 23b_cyclobutylfuran_trim_3B-69.xyz ├── 23c_cyclobutylfuran_dimAB_3B-69.xyz ├── 23c_cyclobutylfuran_dimAC_3B-69.xyz ├── 23c_cyclobutylfuran_dimBC_3B-69.xyz ├── 23c_cyclobutylfuran_monA_3B-69.xyz ├── 23c_cyclobutylfuran_monB_3B-69.xyz ├── 23c_cyclobutylfuran_monC_3B-69.xyz ├── 23c_cyclobutylfuran_trim_3B-69.xyz ├── 23prod_DIE60.xyz ├── 23react_DIE60.xyz ├── 240_Histidine_xau_YMPJ519.xyz ├── 240_MeMe-4p4_dim_NBC10.xyz ├── 240_sif_W4-11.xyz ├── 241_Histidine_xav_YMPJ519.xyz ├── 241_MeMe-4p6_dim_NBC10.xyz ├── 241_sih3f_W4-11.xyz ├── 242_Histidine_xaw_YMPJ519.xyz ├── 242_MeMe-4p8_dim_NBC10.xyz ├── 242_sih4_W4-11.xyz ├── 243_Histidine_xax_YMPJ519.xyz ├── 243_MeMe-5p0_dim_NBC10.xyz ├── 243_sih_W4-11.xyz ├── 244_Histidine_xay_YMPJ519.xyz ├── 244_MeMe-5p4_dim_NBC10.xyz ├── 244_sio_W4-11.xyz ├── 245_Isoleucine_xab_YMPJ519.xyz ├── 245_MeMe-5p8_dim_NBC10.xyz ├── 245_so2_W4-11.xyz ├── 246_Isoleucine_xac_YMPJ519.xyz ├── 246_PyPy_S2-3p1_dim_NBC10.xyz ├── 246_PyPy_S2-3p1_monA_NBC10.xyz ├── 246_PyPy_S2-3p1_monB_NBC10.xyz ├── 246_so3_W4-11.xyz ├── 247_Isoleucine_xad_YMPJ519.xyz ├── 247_PyPy_S2-3p3_dim_NBC10.xyz ├── 247_so_W4-11.xyz ├── 248_Isoleucine_xae_YMPJ519.xyz ├── 248_PyPy_S2-3p4_dim_NBC10.xyz ├── 248_ssh_W4-11.xyz ├── 249_Isoleucine_xaf_YMPJ519.xyz ├── 249_PyPy_S2-3p5_dim_NBC10.xyz ├── 249_t-hcoh_W4-11.xyz ├── 24_09ts_BHPERI26.xyz ├── 24_229_dim_IL16.xyz ├── 24_229_monA_IL16.xyz ├── 24_229_monB_IL16.xyz ├── 24_37_G21IP.xyz ├── 24_3H2O_cyc_CEPX33.xyz ├── 24_Arginine_xad_YMPJ519.xyz ├── 24_B14_Butanediol65.xyz ├── 24_Br-_S=CF2_dim_Bauza30.xyz ├── 24_Br-_S=CF2_monA_Bauza30.xyz ├── 24_Br-_S=CF2_monB_Bauza30.xyz ├── 24_C15H9N_CO2_S_dim_CO2Nitrogen16.xyz ├── 24_C15H9N_CO2_S_monA_CO2Nitrogen16.xyz ├── 24_C15H9N_CO2_S_monB_CO2Nitrogen16.xyz ├── 24_C2H4_H2O_CH2__O_dim_HW30.xyz ├── 24_C2H4_H2O_CH2__O_monA_HW30.xyz ├── 24_C2H4_H2O_CH2__O_monB_HW30.xyz ├── 24_CH3_upper_BH76.xyz ├── 24_EA_16n_G21EA.xyz ├── 24_F3CNHrad_HNBrBDE18.xyz ├── 24_FBrNCH_XB18.xyz ├── 24_H2O-F_TA13.xyz ├── 24_H3OpH2O2_WATER27.xyz ├── 24_HCLHCL_HB49.xyz ├── 24_HNC-D_dim_CT20.xyz ├── 24_HNC-D_monA_CT20.xyz ├── 24_HNC-D_monB_CT20.xyz ├── 24_H_x+g-x+_ACONF.xyz ├── 24_Isomer14_Styrene45.xyz ├── 24_K_F_NBPRC.xyz ├── 24_N3-_H2S_dim_AHB21.xyz ├── 24_N3-_H2S_monA_AHB21.xyz ├── 24_N3-_H2S_monB_AHB21.xyz ├── 24_Ne-HF_dim_NC15.xyz ├── 24_Ne-HF_monA_NC15.xyz ├── 24_Ne-HF_monB_NC15.xyz ├── 24_P_EA13.xyz ├── 24_P_IP13.xyz ├── 24_Product7_EIE22.xyz ├── 24_Rxn5_TS_1cat_WCPT27.xyz ├── 24_Si_AE18.xyz ├── 24_TT_Pentane14.xyz ├── 24_conf_ba_Melatonin52.xyz ├── 24_h15_BSR36.xyz ├── 24_h2s_h2o_cs_dim_DS14.xyz ├── 24_h2s_h2o_cs_monA_DS14.xyz ├── 24_h2s_h2o_cs_monB_DS14.xyz ├── 24_ile150-big_dim_HSG.xyz ├── 24_ile150-big_monA_HSG.xyz ├── 24_ile150-big_monB_HSG.xyz ├── 24_neopentane_Alk44.xyz ├── 24prod_DIE60.xyz ├── 24react_DIE60.xyz ├── 250_Isoleucine_xag_YMPJ519.xyz ├── 250_PyPy_S2-3p6_dim_NBC10.xyz ├── 250_t-hono_W4-11.xyz ├── 251_Isoleucine_xah_YMPJ519.xyz ├── 251_PyPy_S2-3p7_dim_NBC10.xyz ├── 251_t-hooo_W4-11.xyz ├── 252_Isoleucine_xai_YMPJ519.xyz ├── 252_PyPy_S2-3p8_dim_NBC10.xyz ├── 252_t-n2h2_W4-11.xyz ├── 253_Isoleucine_xaj_YMPJ519.xyz ├── 253_PyPy_S2-3p9_dim_NBC10.xyz ├── 254_Isoleucine_xak_YMPJ519.xyz ├── 254_PyPy_S2-4p0_dim_NBC10.xyz ├── 255_Isoleucine_xal_YMPJ519.xyz ├── 255_PyPy_S2-4p1_dim_NBC10.xyz ├── 256_Isoleucine_xam_YMPJ519.xyz ├── 256_PyPy_S2-4p2_dim_NBC10.xyz ├── 257_Isoleucine_xan_YMPJ519.xyz ├── 257_PyPy_S2-4p3_dim_NBC10.xyz ├── 258_Isoleucine_xao_YMPJ519.xyz ├── 258_PyPy_S2-4p4_dim_NBC10.xyz ├── 259_Isoleucine_xap_YMPJ519.xyz ├── 259_PyPy_S2-4p5_dim_NBC10.xyz ├── 25_1_3-Butadiene_BHPERI26.xyz ├── 25_230_dim_IL16.xyz ├── 25_230_monA_IL16.xyz ├── 25_230_monB_IL16.xyz ├── 25_43_G21IP.xyz ├── 25_4H2O_cyc_CEPX33.xyz ├── 25_Arginine_xae_YMPJ519.xyz ├── 25_B15_Butanediol65.xyz ├── 25_C22H10N2_CO2_IP_dim_CO2Nitrogen16.xyz ├── 25_C22H10N2_CO2_IP_monA_CO2Nitrogen16.xyz ├── 25_C22H10N2_CO2_IP_monB_CO2Nitrogen16.xyz ├── 25_C2H4_H2O_CH2__Opi_dim_HW30.xyz ├── 25_C2H4_H2O_CH2__Opi_monA_HW30.xyz ├── 25_C2H4_H2O_CH2__Opi_monB_HW30.xyz ├── 25_CH4_BH76.xyz ├── 25_Cl-_Se=CF2_dim_Bauza30.xyz ├── 25_Cl-_Se=CF2_monA_Bauza30.xyz ├── 25_Cl-_Se=CF2_monB_Bauza30.xyz ├── 25_EA_17_G21EA.xyz ├── 25_FBrOCH2_XB18.xyz ├── 25_H2O-Li_TA13.xyz ├── 25_H3OpH2O3_WATER27.xyz ├── 25_HCL_HB49.xyz ├── 25_HNC-E_dim_CT20.xyz ├── 25_HNC-E_monA_CT20.xyz ├── 25_HNC-E_monB_CT20.xyz ├── 25_Isomer15_Styrene45.xyz ├── 25_K_H_NBPRC.xyz ├── 25_N-BrImidazole_HNBrBDE18.xyz ├── 25_Ne-Ne_dim_NC15.xyz ├── 25_Ne-Ne_monA_NC15.xyz ├── 25_Ne-Ne_monB_NC15.xyz ├── 25_PH2+_IP13.xyz ├── 25_PH2-_EA13.xyz ├── 25_P_AE18.xyz ├── 25_P_GG_ACONF.xyz ├── 25_Reactant8_EIE22.xyz ├── 25_Rxn6_TS_1cat_WCPT27.xyz ├── 25_SH-_NH3_dim_AHB21.xyz ├── 25_SH-_NH3_monA_AHB21.xyz ├── 25_SH-_NH3_monB_AHB21.xyz ├── 25_conf_bc_Melatonin52.xyz ├── 25_h2_BSR36.xyz ├── 25_ile184_dim_HSG.xyz ├── 25_ile184_monA_HSG.xyz ├── 25_ile184_monB_HSG.xyz ├── 25_neohexane_Alk44.xyz ├── 25prod_DIE60.xyz ├── 25react_DIE60.xyz ├── 260_Isoleucine_xaq_YMPJ519.xyz ├── 260_PyPy_S2-4p7_dim_NBC10.xyz ├── 261_Isoleucine_xar_YMPJ519.xyz ├── 261_PyPy_S2-5p0_dim_NBC10.xyz ├── 262_Isoleucine_xas_YMPJ519.xyz ├── 262_PyPy_S2-5p5_dim_NBC10.xyz ├── 263_Isoleucine_xat_YMPJ519.xyz ├── 263_PyPy_S2-6p0_dim_NBC10.xyz ├── 264_Isoleucine_xau_YMPJ519.xyz ├── 264_PyPy_S2-6p5_dim_NBC10.xyz ├── 265_Isoleucine_xav_YMPJ519.xyz ├── 265_PyPy_S2-7p0_dim_NBC10.xyz ├── 266_Isoleucine_xaw_YMPJ519.xyz ├── 266_PyPy_T3-4p1_dim_NBC10.xyz ├── 266_PyPy_T3-4p1_monA_NBC10.xyz ├── 266_PyPy_T3-4p1_monB_NBC10.xyz ├── 267_Isoleucine_xax_YMPJ519.xyz ├── 267_PyPy_T3-4p3_dim_NBC10.xyz ├── 268_Isoleucine_xay_YMPJ519.xyz ├── 268_PyPy_T3-4p5_dim_NBC10.xyz ├── 2699_01WaterWater090_dim_S66x8.xyz ├── 269_Isoleucine_xaz_YMPJ519.xyz ├── 269_PyPy_T3-4p6_dim_NBC10.xyz ├── 26_13_c2h4_BHPERI26.xyz ├── 26_231_dim_IL16.xyz ├── 26_231_monA_IL16.xyz ├── 26_231_monB_IL16.xyz ├── 26_44_G21IP.xyz ├── 26_5H2O_cyc_CEPX33.xyz ├── 26_Arginine_xaf_YMPJ519.xyz ├── 26_B16_Butanediol65.xyz ├── 26_Br-_Se=CF2_dim_Bauza30.xyz ├── 26_Br-_Se=CF2_monA_Bauza30.xyz ├── 26_Br-_Se=CF2_monB_Bauza30.xyz ├── 26_C22H10N2_CO2_S_dim_CO2Nitrogen16.xyz ├── 26_C22H10N2_CO2_S_monA_CO2Nitrogen16.xyz ├── 26_C22H10N2_CO2_S_monB_CO2Nitrogen16.xyz ├── 26_C4H6_H2O_CH__O_dim_HW30.xyz ├── 26_C4H6_H2O_CH__O_monA_HW30.xyz ├── 26_C4H6_H2O_CH__O_monB_HW30.xyz ├── 26_EA_17n_G21EA.xyz ├── 26_H2O-HNH2+_TA13.xyz ├── 26_H3OpH2O62d_WATER27.xyz ├── 26_HCN-A_dim_CT20.xyz ├── 26_HCN-A_monA_CT20.xyz ├── 26_HCN-A_monB_CT20.xyz ├── 26_HCN_HB49.xyz ├── 26_ImidazoleNrad_HNBrBDE18.xyz ├── 26_Isomer16_Styrene45.xyz ├── 26_PCH_FBr_XB51.xyz ├── 26_PH2_EA13.xyz ├── 26_PH2_IP13.xyz ├── 26_P_GX_ACONF.xyz ├── 26_Product8_EIE22.xyz ├── 26_Rxn7_TS_1cat_WCPT27.xyz ├── 26_SH-_H2O_dim_AHB21.xyz ├── 26_SH-_H2O_monA_AHB21.xyz ├── 26_SH-_H2O_monB_AHB21.xyz ├── 26_S_AE18.xyz ├── 26_cl-_BH76.xyz ├── 26_conf_be_Melatonin52.xyz ├── 26_h3_BSR36.xyz ├── 26_leu23-big_dim_HSG.xyz ├── 26_leu23-big_monA_HSG.xyz ├── 26_leu23-big_monB_HSG.xyz ├── 26_neoheptane_Alk44.xyz ├── 26_nh2-bh2_NBPRC.xyz ├── 26prod_DIE60.xyz ├── 26react_DIE60.xyz ├── 2700_01WaterWater095_dim_S66x8.xyz ├── 2701_01WaterWater100_dim_S66x8.xyz ├── 2701_01WaterWater100_monA_S66x8.xyz ├── 2701_01WaterWater100_monB_S66x8.xyz ├── 2702_01WaterWater105_dim_S66x8.xyz ├── 2703_01WaterWater110_dim_S66x8.xyz ├── 2704_01WaterWater125_dim_S66x8.xyz ├── 2705_01WaterWater150_dim_S66x8.xyz ├── 2706_01WaterWater200_dim_S66x8.xyz ├── 2707_02WaterMeOH090_dim_S66x8.xyz ├── 2708_02WaterMeOH095_dim_S66x8.xyz ├── 2709_02WaterMeOH100_dim_S66x8.xyz ├── 2709_02WaterMeOH100_monA_S66x8.xyz ├── 2709_02WaterMeOH100_monB_S66x8.xyz ├── 270_Leucine_xab_YMPJ519.xyz ├── 270_PyPy_T3-4p7_dim_NBC10.xyz ├── 2710_02WaterMeOH105_dim_S66x8.xyz ├── 2711_02WaterMeOH110_dim_S66x8.xyz ├── 2712_02WaterMeOH125_dim_S66x8.xyz ├── 2713_02WaterMeOH150_dim_S66x8.xyz ├── 2714_02WaterMeOH200_dim_S66x8.xyz ├── 2715_03WaterMeNH2090_dim_S66x8.xyz ├── 2716_03WaterMeNH2095_dim_S66x8.xyz ├── 2717_03WaterMeNH2100_dim_S66x8.xyz ├── 2717_03WaterMeNH2100_monA_S66x8.xyz ├── 2717_03WaterMeNH2100_monB_S66x8.xyz ├── 2718_03WaterMeNH2105_dim_S66x8.xyz ├── 2719_03WaterMeNH2110_dim_S66x8.xyz ├── 271_Leucine_xac_YMPJ519.xyz ├── 271_PyPy_T3-4p8_dim_NBC10.xyz ├── 2720_03WaterMeNH2125_dim_S66x8.xyz ├── 2721_03WaterMeNH2150_dim_S66x8.xyz ├── 2722_03WaterMeNH2200_dim_S66x8.xyz ├── 2723_04WaterPeptide090_dim_S66x8.xyz ├── 2724_04WaterPeptide095_dim_S66x8.xyz ├── 2725_04WaterPeptide100_dim_S66x8.xyz ├── 2725_04WaterPeptide100_monA_S66x8.xyz ├── 2725_04WaterPeptide100_monB_S66x8.xyz ├── 2726_04WaterPeptide105_dim_S66x8.xyz ├── 2727_04WaterPeptide110_dim_S66x8.xyz ├── 2728_04WaterPeptide125_dim_S66x8.xyz ├── 2729_04WaterPeptide150_dim_S66x8.xyz ├── 272_Leucine_xad_YMPJ519.xyz ├── 272_PyPy_T3-4p9_dim_NBC10.xyz ├── 2730_04WaterPeptide200_dim_S66x8.xyz ├── 2731_05MeOHMeOH090_dim_S66x8.xyz ├── 2732_05MeOHMeOH095_dim_S66x8.xyz ├── 2733_05MeOHMeOH100_dim_S66x8.xyz ├── 2733_05MeOHMeOH100_monA_S66x8.xyz ├── 2733_05MeOHMeOH100_monB_S66x8.xyz ├── 2734_05MeOHMeOH105_dim_S66x8.xyz ├── 2735_05MeOHMeOH110_dim_S66x8.xyz ├── 2736_05MeOHMeOH125_dim_S66x8.xyz ├── 2737_05MeOHMeOH150_dim_S66x8.xyz ├── 2738_05MeOHMeOH200_dim_S66x8.xyz ├── 2739_06MeOHMeNH2090_dim_S66x8.xyz ├── 273_Leucine_xae_YMPJ519.xyz ├── 273_PyPy_T3-5p0_dim_NBC10.xyz ├── 2740_06MeOHMeNH2095_dim_S66x8.xyz ├── 2741_06MeOHMeNH2100_dim_S66x8.xyz ├── 2741_06MeOHMeNH2100_monA_S66x8.xyz ├── 2741_06MeOHMeNH2100_monB_S66x8.xyz ├── 2742_06MeOHMeNH2105_dim_S66x8.xyz ├── 2743_06MeOHMeNH2110_dim_S66x8.xyz ├── 2744_06MeOHMeNH2125_dim_S66x8.xyz ├── 2745_06MeOHMeNH2150_dim_S66x8.xyz ├── 2746_06MeOHMeNH2200_dim_S66x8.xyz ├── 2747_07MeOHPeptide090_dim_S66x8.xyz ├── 2748_07MeOHPeptide095_dim_S66x8.xyz ├── 2749_07MeOHPeptide100_dim_S66x8.xyz ├── 2749_07MeOHPeptide100_monA_S66x8.xyz ├── 2749_07MeOHPeptide100_monB_S66x8.xyz ├── 274_Leucine_xaf_YMPJ519.xyz ├── 274_PyPy_T3-5p1_dim_NBC10.xyz ├── 2750_07MeOHPeptide105_dim_S66x8.xyz ├── 2751_07MeOHPeptide110_dim_S66x8.xyz ├── 2752_07MeOHPeptide125_dim_S66x8.xyz ├── 2753_07MeOHPeptide150_dim_S66x8.xyz ├── 2754_07MeOHPeptide200_dim_S66x8.xyz ├── 2755_08MeOHWater090_dim_S66x8.xyz ├── 2756_08MeOHWater095_dim_S66x8.xyz ├── 2757_08MeOHWater100_dim_S66x8.xyz ├── 2757_08MeOHWater100_monA_S66x8.xyz ├── 2757_08MeOHWater100_monB_S66x8.xyz ├── 2758_08MeOHWater105_dim_S66x8.xyz ├── 2759_08MeOHWater110_dim_S66x8.xyz ├── 275_Leucine_xag_YMPJ519.xyz ├── 275_PyPy_T3-5p2_dim_NBC10.xyz ├── 2760_08MeOHWater125_dim_S66x8.xyz ├── 2761_08MeOHWater150_dim_S66x8.xyz ├── 2762_08MeOHWater200_dim_S66x8.xyz ├── 2763_09MeNH2MeOH090_dim_S66x8.xyz ├── 2764_09MeNH2MeOH095_dim_S66x8.xyz ├── 2765_09MeNH2MeOH100_dim_S66x8.xyz ├── 2765_09MeNH2MeOH100_monA_S66x8.xyz ├── 2765_09MeNH2MeOH100_monB_S66x8.xyz ├── 2766_09MeNH2MeOH105_dim_S66x8.xyz ├── 2767_09MeNH2MeOH110_dim_S66x8.xyz ├── 2768_09MeNH2MeOH125_dim_S66x8.xyz ├── 2769_09MeNH2MeOH150_dim_S66x8.xyz ├── 276_Leucine_xah_YMPJ519.xyz ├── 276_PyPy_T3-5p3_dim_NBC10.xyz ├── 2770_09MeNH2MeOH200_dim_S66x8.xyz ├── 2771_10MeNH2MeNH2090_dim_S66x8.xyz ├── 2772_10MeNH2MeNH2095_dim_S66x8.xyz ├── 2773_10MeNH2MeNH2100_dim_S66x8.xyz ├── 2773_10MeNH2MeNH2100_monA_S66x8.xyz ├── 2773_10MeNH2MeNH2100_monB_S66x8.xyz ├── 2774_10MeNH2MeNH2105_dim_S66x8.xyz ├── 2775_10MeNH2MeNH2110_dim_S66x8.xyz ├── 2776_10MeNH2MeNH2125_dim_S66x8.xyz ├── 2777_10MeNH2MeNH2150_dim_S66x8.xyz ├── 2778_10MeNH2MeNH2200_dim_S66x8.xyz ├── 2779_11MeNH2Peptide090_dim_S66x8.xyz ├── 277_Leucine_xai_YMPJ519.xyz ├── 277_PyPy_T3-5p4_dim_NBC10.xyz ├── 2780_11MeNH2Peptide095_dim_S66x8.xyz ├── 2781_11MeNH2Peptide100_dim_S66x8.xyz ├── 2781_11MeNH2Peptide100_monA_S66x8.xyz ├── 2781_11MeNH2Peptide100_monB_S66x8.xyz ├── 2782_11MeNH2Peptide105_dim_S66x8.xyz ├── 2783_11MeNH2Peptide110_dim_S66x8.xyz ├── 2784_11MeNH2Peptide125_dim_S66x8.xyz ├── 2785_11MeNH2Peptide150_dim_S66x8.xyz ├── 2786_11MeNH2Peptide200_dim_S66x8.xyz ├── 2787_12MeNH2Water090_dim_S66x8.xyz ├── 2788_12MeNH2Water095_dim_S66x8.xyz ├── 2789_12MeNH2Water100_dim_S66x8.xyz ├── 2789_12MeNH2Water100_monA_S66x8.xyz ├── 2789_12MeNH2Water100_monB_S66x8.xyz ├── 278_Leucine_xaj_YMPJ519.xyz ├── 278_PyPy_T3-5p5_dim_NBC10.xyz ├── 2790_12MeNH2Water105_dim_S66x8.xyz ├── 2791_12MeNH2Water110_dim_S66x8.xyz ├── 2792_12MeNH2Water125_dim_S66x8.xyz ├── 2793_12MeNH2Water150_dim_S66x8.xyz ├── 2794_12MeNH2Water200_dim_S66x8.xyz ├── 2795_13PeptideMeOH090_dim_S66x8.xyz ├── 2796_13PeptideMeOH095_dim_S66x8.xyz ├── 2797_13PeptideMeOH100_dim_S66x8.xyz ├── 2797_13PeptideMeOH100_monA_S66x8.xyz ├── 2797_13PeptideMeOH100_monB_S66x8.xyz ├── 2798_13PeptideMeOH105_dim_S66x8.xyz ├── 2799_13PeptideMeOH110_dim_S66x8.xyz ├── 279_Leucine_xak_YMPJ519.xyz ├── 279_PyPy_T3-5p7_dim_NBC10.xyz ├── 27_1_3-Cyclopentadiene_BHPERI26.xyz ├── 27_3methylpentane_Alk44.xyz ├── 27_45_G21IP.xyz ├── 27_6H2O_cyc_CEPX33.xyz ├── 27_Arginine_xag_YMPJ519.xyz ├── 27_B17_Butanediol65.xyz ├── 27_C4H6_H2O_CH2__O_dim_HW30.xyz ├── 27_C4H6_H2O_CH2__O_monA_HW30.xyz ├── 27_C4H6_H2O_CH2__O_monB_HW30.xyz ├── 27_Cl_AE18.xyz ├── 27_EA_18_G21EA.xyz ├── 27_H2O-NH3+_TA13.xyz ├── 27_H3N_S=CF2_dim_Bauza30.xyz ├── 27_H3N_S=CF2_monA_Bauza30.xyz ├── 27_H3N_S=CF2_monB_Bauza30.xyz ├── 27_H3OpH2O63d_WATER27.xyz ├── 27_HCN-B_dim_CT20.xyz ├── 27_HCN-B_monA_CT20.xyz ├── 27_HCN-B_monB_CT20.xyz ├── 27_HFHF_HB49.xyz ├── 27_Isomer17_Styrene45.xyz ├── 27_N-BrPyrrole_HNBrBDE18.xyz ├── 27_PCH_FCl_XB51.xyz ├── 27_PH+_IP13.xyz ├── 27_PH-_EA13.xyz ├── 27_P_TG_ACONF.xyz ├── 27_Reactant9_EIE22.xyz ├── 27_Rxn8_TS_1cat_WCPT27.xyz ├── 27_SH-_HF_dim_AHB21.xyz ├── 27_SH-_HF_monA_AHB21.xyz ├── 27_SH-_HF_monB_AHB21.xyz ├── 27_clch3clcomp_BH76.xyz ├── 27_conf_bg_Melatonin52.xyz ├── 27_h4_BSR36.xyz ├── 27_nh3_NBPRC.xyz ├── 27_pro181_dim_HSG.xyz ├── 27_pro181_monA_HSG.xyz ├── 27_pro181_monB_HSG.xyz ├── 27prod_DIE60.xyz ├── 27react_DIE60.xyz ├── 2800_13PeptideMeOH125_dim_S66x8.xyz ├── 2801_13PeptideMeOH150_dim_S66x8.xyz ├── 2802_13PeptideMeOH200_dim_S66x8.xyz ├── 2803_14PeptideMeNH2090_dim_S66x8.xyz ├── 2804_14PeptideMeNH2095_dim_S66x8.xyz ├── 2805_14PeptideMeNH2100_dim_S66x8.xyz ├── 2805_14PeptideMeNH2100_monA_S66x8.xyz ├── 2805_14PeptideMeNH2100_monB_S66x8.xyz ├── 2806_14PeptideMeNH2105_dim_S66x8.xyz ├── 2807_14PeptideMeNH2110_dim_S66x8.xyz ├── 2808_14PeptideMeNH2125_dim_S66x8.xyz ├── 2809_14PeptideMeNH2150_dim_S66x8.xyz ├── 280_Leucine_xal_YMPJ519.xyz ├── 280_PyPy_T3-6p0_dim_NBC10.xyz ├── 2810_14PeptideMeNH2200_dim_S66x8.xyz ├── 2811_15PeptidePeptide090_dim_S66x8.xyz ├── 2812_15PeptidePeptide095_dim_S66x8.xyz ├── 2813_15PeptidePeptide100_dim_S66x8.xyz ├── 2813_15PeptidePeptide100_monA_S66x8.xyz ├── 2813_15PeptidePeptide100_monB_S66x8.xyz ├── 2814_15PeptidePeptide105_dim_S66x8.xyz ├── 2815_15PeptidePeptide110_dim_S66x8.xyz ├── 2816_15PeptidePeptide125_dim_S66x8.xyz ├── 2817_15PeptidePeptide150_dim_S66x8.xyz ├── 2818_15PeptidePeptide200_dim_S66x8.xyz ├── 2819_16PeptideWater090_dim_S66x8.xyz ├── 281_Leucine_xam_YMPJ519.xyz ├── 281_PyPy_T3-6p5_dim_NBC10.xyz ├── 2820_16PeptideWater095_dim_S66x8.xyz ├── 2821_16PeptideWater100_dim_S66x8.xyz ├── 2821_16PeptideWater100_monA_S66x8.xyz ├── 2821_16PeptideWater100_monB_S66x8.xyz ├── 2822_16PeptideWater105_dim_S66x8.xyz ├── 2823_16PeptideWater110_dim_S66x8.xyz ├── 2824_16PeptideWater125_dim_S66x8.xyz ├── 2825_16PeptideWater150_dim_S66x8.xyz ├── 2826_16PeptideWater200_dim_S66x8.xyz ├── 2827_17UracilUracilBP090_dim_S66x8.xyz ├── 2828_17UracilUracilBP095_dim_S66x8.xyz ├── 2829_17UracilUracilBP100_dim_S66x8.xyz ├── 2829_17UracilUracilBP100_monA_S66x8.xyz ├── 2829_17UracilUracilBP100_monB_S66x8.xyz ├── 282_Leucine_xan_YMPJ519.xyz ├── 282_PyPy_T3-7p0_dim_NBC10.xyz ├── 2830_17UracilUracilBP105_dim_S66x8.xyz ├── 2831_17UracilUracilBP110_dim_S66x8.xyz ├── 2832_17UracilUracilBP125_dim_S66x8.xyz ├── 2833_17UracilUracilBP150_dim_S66x8.xyz ├── 2834_17UracilUracilBP200_dim_S66x8.xyz ├── 2835_18WaterPyridine090_dim_S66x8.xyz ├── 2836_18WaterPyridine095_dim_S66x8.xyz ├── 2837_18WaterPyridine100_dim_S66x8.xyz ├── 2837_18WaterPyridine100_monA_S66x8.xyz ├── 2837_18WaterPyridine100_monB_S66x8.xyz ├── 2838_18WaterPyridine105_dim_S66x8.xyz ├── 2839_18WaterPyridine110_dim_S66x8.xyz ├── 283_Leucine_xao_YMPJ519.xyz ├── 283_PyPy_T3-8p0_dim_NBC10.xyz ├── 2840_18WaterPyridine125_dim_S66x8.xyz ├── 2841_18WaterPyridine150_dim_S66x8.xyz ├── 2842_18WaterPyridine200_dim_S66x8.xyz ├── 2843_19MeOHPyridine090_dim_S66x8.xyz ├── 2844_19MeOHPyridine095_dim_S66x8.xyz ├── 2845_19MeOHPyridine100_dim_S66x8.xyz ├── 2845_19MeOHPyridine100_monA_S66x8.xyz ├── 2845_19MeOHPyridine100_monB_S66x8.xyz ├── 2846_19MeOHPyridine105_dim_S66x8.xyz ├── 2847_19MeOHPyridine110_dim_S66x8.xyz ├── 2848_19MeOHPyridine125_dim_S66x8.xyz ├── 2849_19MeOHPyridine150_dim_S66x8.xyz ├── 284_Leucine_xap_YMPJ519.xyz ├── 284_PyPy_T3-9p0_dim_NBC10.xyz ├── 2850_19MeOHPyridine200_dim_S66x8.xyz ├── 2851_20AcOHAcOH090_dim_S66x8.xyz ├── 2852_20AcOHAcOH095_dim_S66x8.xyz ├── 2853_20AcOHAcOH100_dim_S66x8.xyz ├── 2853_20AcOHAcOH100_monA_S66x8.xyz ├── 2853_20AcOHAcOH100_monB_S66x8.xyz ├── 2854_20AcOHAcOH105_dim_S66x8.xyz ├── 2855_20AcOHAcOH110_dim_S66x8.xyz ├── 2856_20AcOHAcOH125_dim_S66x8.xyz ├── 2857_20AcOHAcOH150_dim_S66x8.xyz ├── 2858_20AcOHAcOH200_dim_S66x8.xyz ├── 2859_21AcNH2AcNH2090_dim_S66x8.xyz ├── 285_Leucine_xaq_YMPJ519.xyz ├── 2860_21AcNH2AcNH2095_dim_S66x8.xyz ├── 2861_21AcNH2AcNH2100_dim_S66x8.xyz ├── 2861_21AcNH2AcNH2100_monA_S66x8.xyz ├── 2861_21AcNH2AcNH2100_monB_S66x8.xyz ├── 2862_21AcNH2AcNH2105_dim_S66x8.xyz ├── 2863_21AcNH2AcNH2110_dim_S66x8.xyz ├── 2864_21AcNH2AcNH2125_dim_S66x8.xyz ├── 2865_21AcNH2AcNH2150_dim_S66x8.xyz ├── 2866_21AcNH2AcNH2200_dim_S66x8.xyz ├── 2867_22AcOHUracil090_dim_S66x8.xyz ├── 2868_22AcOHUracil095_dim_S66x8.xyz ├── 2869_22AcOHUracil100_dim_S66x8.xyz ├── 2869_22AcOHUracil100_monA_S66x8.xyz ├── 2869_22AcOHUracil100_monB_S66x8.xyz ├── 286_Leucine_xar_YMPJ519.xyz ├── 2870_22AcOHUracil105_dim_S66x8.xyz ├── 2871_22AcOHUracil110_dim_S66x8.xyz ├── 2872_22AcOHUracil125_dim_S66x8.xyz ├── 2873_22AcOHUracil150_dim_S66x8.xyz ├── 2874_22AcOHUracil200_dim_S66x8.xyz ├── 2875_23AcNH2Uracil090_dim_S66x8.xyz ├── 2876_23AcNH2Uracil095_dim_S66x8.xyz ├── 2877_23AcNH2Uracil100_dim_S66x8.xyz ├── 2877_23AcNH2Uracil100_monA_S66x8.xyz ├── 2877_23AcNH2Uracil100_monB_S66x8.xyz ├── 2878_23AcNH2Uracil105_dim_S66x8.xyz ├── 2879_23AcNH2Uracil110_dim_S66x8.xyz ├── 287_Leucine_xas_YMPJ519.xyz ├── 2880_23AcNH2Uracil125_dim_S66x8.xyz ├── 2881_23AcNH2Uracil150_dim_S66x8.xyz ├── 2882_23AcNH2Uracil200_dim_S66x8.xyz ├── 2883_24BenzeneBenzenepipi090_dim_S66x8.xyz ├── 2884_24BenzeneBenzenepipi095_dim_S66x8.xyz ├── 2885_24BenzeneBenzenepipi100_dim_S66x8.xyz ├── 2885_24BenzeneBenzenepipi100_monA_S66x8.xyz ├── 2885_24BenzeneBenzenepipi100_monB_S66x8.xyz ├── 2886_24BenzeneBenzenepipi105_dim_S66x8.xyz ├── 2887_24BenzeneBenzenepipi110_dim_S66x8.xyz ├── 2888_24BenzeneBenzenepipi125_dim_S66x8.xyz ├── 2889_24BenzeneBenzenepipi150_dim_S66x8.xyz ├── 288_Leucine_xat_YMPJ519.xyz ├── 2890_24BenzeneBenzenepipi200_dim_S66x8.xyz ├── 2891_25PyridinePyridinepipi090_dim_S66x8.xyz ├── 2892_25PyridinePyridinepipi095_dim_S66x8.xyz ├── 2893_25PyridinePyridinepipi100_dim_S66x8.xyz ├── 2893_25PyridinePyridinepipi100_monA_S66x8.xyz ├── 2893_25PyridinePyridinepipi100_monB_S66x8.xyz ├── 2894_25PyridinePyridinepipi105_dim_S66x8.xyz ├── 2895_25PyridinePyridinepipi110_dim_S66x8.xyz ├── 2896_25PyridinePyridinepipi125_dim_S66x8.xyz ├── 2897_25PyridinePyridinepipi150_dim_S66x8.xyz ├── 2898_25PyridinePyridinepipi200_dim_S66x8.xyz ├── 2899_26UracilUracilpipi090_dim_S66x8.xyz ├── 289_Leucine_xau_YMPJ519.xyz ├── 28_1_3-Pentadiene_BHPERI26.xyz ├── 28_48_G21IP.xyz ├── 28_6H2O_book_CEPX33.xyz ├── 28_Ar_AE18.xyz ├── 28_Arginine_xah_YMPJ519.xyz ├── 28_B18_Butanediol65.xyz ├── 28_C4H6_H2O_OH__pi_dim_HW30.xyz ├── 28_C4H6_H2O_OH__pi_monA_HW30.xyz ├── 28_C4H6_H2O_OH__pi_monB_HW30.xyz ├── 28_EA_18n_G21EA.xyz ├── 28_FH-BH2_TA13.xyz ├── 28_H3N_Se=CF2_dim_Bauza30.xyz ├── 28_H3N_Se=CF2_monA_Bauza30.xyz ├── 28_H3N_Se=CF2_monB_Bauza30.xyz ├── 28_H3OpH2O6OHm_WATER27.xyz ├── 28_HCN-C_dim_CT20.xyz ├── 28_HCN-C_monA_CT20.xyz ├── 28_HCN-C_monB_CT20.xyz ├── 28_HCOO-_CH3NH2_dim_AHB21.xyz ├── 28_HCOO-_CH3NH2_monA_AHB21.xyz ├── 28_HCOO-_CH3NH2_monB_AHB21.xyz ├── 28_HFH2O_HB49.xyz ├── 28_Isomer18_Styrene45.xyz ├── 28_PCH_NBS_XB51.xyz ├── 28_PH_EA13.xyz ├── 28_PH_IP13.xyz ├── 28_P_TT_ACONF.xyz ├── 28_Product9_EIE22.xyz ├── 28_PyrroleNrad_HNBrBDE18.xyz ├── 28_Rxn9_TS_1cat_WCPT27.xyz ├── 28_clch3clts_BH76.xyz ├── 28_conf_bi_Melatonin52.xyz ├── 28_diisopropyl_Alk44.xyz ├── 28_h5_BSR36.xyz ├── 28_nh3-bh3_NBPRC.xyz ├── 28_val33-big_dim_HSG.xyz ├── 28_val33-big_monA_HSG.xyz ├── 28_val33-big_monB_HSG.xyz ├── 28prod_DIE60.xyz ├── 28react_DIE60.xyz ├── 2900_26UracilUracilpipi095_dim_S66x8.xyz ├── 2901_26UracilUracilpipi100_dim_S66x8.xyz ├── 2901_26UracilUracilpipi100_monA_S66x8.xyz ├── 2901_26UracilUracilpipi100_monB_S66x8.xyz ├── 2902_26UracilUracilpipi105_dim_S66x8.xyz ├── 2903_26UracilUracilpipi110_dim_S66x8.xyz ├── 2904_26UracilUracilpipi125_dim_S66x8.xyz ├── 2905_26UracilUracilpipi150_dim_S66x8.xyz ├── 2906_26UracilUracilpipi200_dim_S66x8.xyz ├── 2907_27BenzenePyridinepipi090_dim_S66x8.xyz ├── 2908_27BenzenePyridinepipi095_dim_S66x8.xyz ├── 2909_27BenzenePyridinepipi100_dim_S66x8.xyz ├── 2909_27BenzenePyridinepipi100_monA_S66x8.xyz ├── 2909_27BenzenePyridinepipi100_monB_S66x8.xyz ├── 290_Leucine_xav_YMPJ519.xyz ├── 2910_27BenzenePyridinepipi105_dim_S66x8.xyz ├── 2911_27BenzenePyridinepipi110_dim_S66x8.xyz ├── 2912_27BenzenePyridinepipi125_dim_S66x8.xyz ├── 2913_27BenzenePyridinepipi150_dim_S66x8.xyz ├── 2914_27BenzenePyridinepipi200_dim_S66x8.xyz ├── 2915_28BenzeneUracilpipi090_dim_S66x8.xyz ├── 2916_28BenzeneUracilpipi095_dim_S66x8.xyz ├── 2917_28BenzeneUracilpipi100_dim_S66x8.xyz ├── 2917_28BenzeneUracilpipi100_monA_S66x8.xyz ├── 2917_28BenzeneUracilpipi100_monB_S66x8.xyz ├── 2918_28BenzeneUracilpipi105_dim_S66x8.xyz ├── 2919_28BenzeneUracilpipi110_dim_S66x8.xyz ├── 291_Leucine_xaw_YMPJ519.xyz ├── 2920_28BenzeneUracilpipi125_dim_S66x8.xyz ├── 2921_28BenzeneUracilpipi150_dim_S66x8.xyz ├── 2922_28BenzeneUracilpipi200_dim_S66x8.xyz ├── 2923_29PyridineUracilpipi090_dim_S66x8.xyz ├── 2924_29PyridineUracilpipi095_dim_S66x8.xyz ├── 2925_29PyridineUracilpipi100_dim_S66x8.xyz ├── 2925_29PyridineUracilpipi100_monA_S66x8.xyz ├── 2925_29PyridineUracilpipi100_monB_S66x8.xyz ├── 2926_29PyridineUracilpipi105_dim_S66x8.xyz ├── 2927_29PyridineUracilpipi110_dim_S66x8.xyz ├── 2928_29PyridineUracilpipi125_dim_S66x8.xyz ├── 2929_29PyridineUracilpipi150_dim_S66x8.xyz ├── 292_Leucine_xax_YMPJ519.xyz ├── 2930_29PyridineUracilpipi200_dim_S66x8.xyz ├── 2931_30BenzeneEthene090_dim_S66x8.xyz ├── 2932_30BenzeneEthene095_dim_S66x8.xyz ├── 2933_30BenzeneEthene100_dim_S66x8.xyz ├── 2933_30BenzeneEthene100_monA_S66x8.xyz ├── 2933_30BenzeneEthene100_monB_S66x8.xyz ├── 2934_30BenzeneEthene105_dim_S66x8.xyz ├── 2935_30BenzeneEthene110_dim_S66x8.xyz ├── 2936_30BenzeneEthene125_dim_S66x8.xyz ├── 2937_30BenzeneEthene150_dim_S66x8.xyz ├── 2938_30BenzeneEthene200_dim_S66x8.xyz ├── 2939_31UracilEthene090_dim_S66x8.xyz ├── 293_Leucine_xay_YMPJ519.xyz ├── 2940_31UracilEthene095_dim_S66x8.xyz ├── 2941_31UracilEthene100_dim_S66x8.xyz ├── 2941_31UracilEthene100_monA_S66x8.xyz ├── 2941_31UracilEthene100_monB_S66x8.xyz ├── 2942_31UracilEthene105_dim_S66x8.xyz ├── 2943_31UracilEthene110_dim_S66x8.xyz ├── 2944_31UracilEthene125_dim_S66x8.xyz ├── 2945_31UracilEthene150_dim_S66x8.xyz ├── 2946_31UracilEthene200_dim_S66x8.xyz ├── 2947_32UracilEthyne090_dim_S66x8.xyz ├── 2948_32UracilEthyne095_dim_S66x8.xyz ├── 2949_32UracilEthyne100_dim_S66x8.xyz ├── 2949_32UracilEthyne100_monA_S66x8.xyz ├── 2949_32UracilEthyne100_monB_S66x8.xyz ├── 294_Leucine_xaz_YMPJ519.xyz ├── 2950_32UracilEthyne105_dim_S66x8.xyz ├── 2951_32UracilEthyne110_dim_S66x8.xyz ├── 2952_32UracilEthyne125_dim_S66x8.xyz ├── 2953_32UracilEthyne150_dim_S66x8.xyz ├── 2954_32UracilEthyne200_dim_S66x8.xyz ├── 2955_33PyridineEthene090_dim_S66x8.xyz ├── 2956_33PyridineEthene095_dim_S66x8.xyz ├── 2957_33PyridineEthene100_dim_S66x8.xyz ├── 2957_33PyridineEthene100_monA_S66x8.xyz ├── 2957_33PyridineEthene100_monB_S66x8.xyz ├── 2958_33PyridineEthene105_dim_S66x8.xyz ├── 2959_33PyridineEthene110_dim_S66x8.xyz ├── 295_Leucine_xba_YMPJ519.xyz ├── 2960_33PyridineEthene125_dim_S66x8.xyz ├── 2961_33PyridineEthene150_dim_S66x8.xyz ├── 2962_33PyridineEthene200_dim_S66x8.xyz ├── 2963_34PentanePentane090_dim_S66x8.xyz ├── 2964_34PentanePentane095_dim_S66x8.xyz ├── 2965_34PentanePentane100_dim_S66x8.xyz ├── 2965_34PentanePentane100_monA_S66x8.xyz ├── 2965_34PentanePentane100_monB_S66x8.xyz ├── 2966_34PentanePentane105_dim_S66x8.xyz ├── 2967_34PentanePentane110_dim_S66x8.xyz ├── 2968_34PentanePentane125_dim_S66x8.xyz ├── 2969_34PentanePentane150_dim_S66x8.xyz ├── 296_Leucine_xbb_YMPJ519.xyz ├── 2970_34PentanePentane200_dim_S66x8.xyz ├── 2971_35NeopentanePentane090_dim_S66x8.xyz ├── 2972_35NeopentanePentane095_dim_S66x8.xyz ├── 2973_35NeopentanePentane100_dim_S66x8.xyz ├── 2973_35NeopentanePentane100_monA_S66x8.xyz ├── 2973_35NeopentanePentane100_monB_S66x8.xyz ├── 2974_35NeopentanePentane105_dim_S66x8.xyz ├── 2975_35NeopentanePentane110_dim_S66x8.xyz ├── 2976_35NeopentanePentane125_dim_S66x8.xyz ├── 2977_35NeopentanePentane150_dim_S66x8.xyz ├── 2978_35NeopentanePentane200_dim_S66x8.xyz ├── 2979_36NeopentaneNeopentane090_dim_S66x8.xyz ├── 297_Leucine_xbc_YMPJ519.xyz ├── 2980_36NeopentaneNeopentane095_dim_S66x8.xyz ├── 2981_36NeopentaneNeopentane100_dim_S66x8.xyz ├── 2981_36NeopentaneNeopentane100_monA_S66x8.xyz ├── 2981_36NeopentaneNeopentane100_monB_S66x8.xyz ├── 2982_36NeopentaneNeopentane105_dim_S66x8.xyz ├── 2983_36NeopentaneNeopentane110_dim_S66x8.xyz ├── 2984_36NeopentaneNeopentane125_dim_S66x8.xyz ├── 2985_36NeopentaneNeopentane150_dim_S66x8.xyz ├── 2986_36NeopentaneNeopentane200_dim_S66x8.xyz ├── 2987_37CyclopentaneNeopentane090_dim_S66x8.xyz ├── 2988_37CyclopentaneNeopentane095_dim_S66x8.xyz ├── 2989_37CyclopentaneNeopentane100_dim_S66x8.xyz ├── 2989_37CyclopentaneNeopentane100_monA_S66x8.xyz ├── 2989_37CyclopentaneNeopentane100_monB_S66x8.xyz ├── 298_Lysine_xab_YMPJ519.xyz ├── 2990_37CyclopentaneNeopentane105_dim_S66x8.xyz ├── 2991_37CyclopentaneNeopentane110_dim_S66x8.xyz ├── 2992_37CyclopentaneNeopentane125_dim_S66x8.xyz ├── 2993_37CyclopentaneNeopentane150_dim_S66x8.xyz ├── 2994_37CyclopentaneNeopentane200_dim_S66x8.xyz ├── 2995_38CyclopentaneCyclopentane090_dim_S66x8.xyz ├── 2996_38CyclopentaneCyclopentane095_dim_S66x8.xyz ├── 2997_38CyclopentaneCyclopentane100_dim_S66x8.xyz ├── 2997_38CyclopentaneCyclopentane100_monA_S66x8.xyz ├── 2997_38CyclopentaneCyclopentane100_monB_S66x8.xyz ├── 2998_38CyclopentaneCyclopentane105_dim_S66x8.xyz ├── 2999_38CyclopentaneCyclopentane110_dim_S66x8.xyz ├── 299_Lysine_xac_YMPJ519.xyz ├── 29_13r_1_BHPERI26.xyz ├── 29_51_G21IP.xyz ├── 29_6H2O_cage_CEPX33.xyz ├── 29_Arginine_xai_YMPJ519.xyz ├── 29_B19_Butanediol65.xyz ├── 29_C4H4_H2O_CH__Op_dim_HW30.xyz ├── 29_C4H4_H2O_CH__Op_monA_HW30.xyz ├── 29_C4H4_H2O_CH__Op_monB_HW30.xyz ├── 29_Cl-_S=PF3_dim_Bauza30.xyz ├── 29_Cl-_S=PF3_monA_Bauza30.xyz ├── 29_Cl-_S=PF3_monB_Bauza30.xyz ├── 29_EA_19_G21EA.xyz ├── 29_H2CO_XB18.xyz ├── 29_HCN-D_dim_CT20.xyz ├── 29_HCN-D_monA_CT20.xyz ├── 29_HCN-D_monB_CT20.xyz ├── 29_HCONHBr_HNBrBDE18.xyz ├── 29_HCOO-_CH3OH_dim_AHB21.xyz ├── 29_HCOO-_CH3OH_monA_AHB21.xyz ├── 29_HCOO-_CH3OH_monB_AHB21.xyz ├── 29_HF-CO+_TA13.xyz ├── 29_HFHCN_HB49.xyz ├── 29_Isomer19_Styrene45.xyz ├── 29_OHm_WATER27.xyz ├── 29_Reactant10_EIE22.xyz ├── 29_Rxn1_TS_2cat_WCPT27.xyz ├── 29_S2+_IP13.xyz ├── 29_S2-_EA13.xyz ├── 29_clf_BH76.xyz ├── 29_conf_bk_Melatonin52.xyz ├── 29_h6_BSR36.xyz ├── 29_hexamethylethane_Alk44.xyz ├── 29_nh-bh_NBPRC.xyz ├── 29_val83_dim_HSG.xyz ├── 29_val83_monA_HSG.xyz ├── 29_val83_monB_HSG.xyz ├── 29prod_DIE60.xyz ├── 29react_DIE60.xyz ├── 2prod1_CR20.xyz ├── 2prod2_CR20.xyz ├── 2prod_DIE60.xyz ├── 2react_CR20.xyz ├── 2react_CRBH20.xyz ├── 2react_DIE60.xyz ├── 2ts_CRBH20.xyz ├── 3.3.3-1_SW49.xyz ├── 3.4.1-1_SW49.xyz ├── 3.4.2-1_SW49.xyz ├── 3.5.1-1_SW49.xyz ├── 3.5.1-2_SW49.xyz ├── 3.5.1-3_SW49.xyz ├── 3.6.0-1_SW49.xyz ├── 3.6.0-2_SW49.xyz ├── 3.6.0-3_SW49.xyz ├── 3000_38CyclopentaneCyclopentane125_dim_S66x8.xyz ├── 3001_38CyclopentaneCyclopentane150_dim_S66x8.xyz ├── 3002_38CyclopentaneCyclopentane200_dim_S66x8.xyz ├── 3003_39BenzeneCyclopentane090_dim_S66x8.xyz ├── 3004_39BenzeneCyclopentane095_dim_S66x8.xyz ├── 3005_39BenzeneCyclopentane100_dim_S66x8.xyz ├── 3005_39BenzeneCyclopentane100_monA_S66x8.xyz ├── 3005_39BenzeneCyclopentane100_monB_S66x8.xyz ├── 3006_39BenzeneCyclopentane105_dim_S66x8.xyz ├── 3007_39BenzeneCyclopentane110_dim_S66x8.xyz ├── 3008_39BenzeneCyclopentane125_dim_S66x8.xyz ├── 3009_39BenzeneCyclopentane150_dim_S66x8.xyz ├── 300_Lysine_xad_YMPJ519.xyz ├── 3010_39BenzeneCyclopentane200_dim_S66x8.xyz ├── 3011_40BenzeneNeopentane090_dim_S66x8.xyz ├── 3012_40BenzeneNeopentane095_dim_S66x8.xyz ├── 3013_40BenzeneNeopentane100_dim_S66x8.xyz ├── 3013_40BenzeneNeopentane100_monA_S66x8.xyz ├── 3013_40BenzeneNeopentane100_monB_S66x8.xyz ├── 3014_40BenzeneNeopentane105_dim_S66x8.xyz ├── 3015_40BenzeneNeopentane110_dim_S66x8.xyz ├── 3016_40BenzeneNeopentane125_dim_S66x8.xyz ├── 3017_40BenzeneNeopentane150_dim_S66x8.xyz ├── 3018_40BenzeneNeopentane200_dim_S66x8.xyz ├── 3019_41UracilPentane090_dim_S66x8.xyz ├── 301_Lysine_xae_YMPJ519.xyz ├── 3020_41UracilPentane095_dim_S66x8.xyz ├── 3021_41UracilPentane100_dim_S66x8.xyz ├── 3021_41UracilPentane100_monA_S66x8.xyz ├── 3021_41UracilPentane100_monB_S66x8.xyz ├── 3022_41UracilPentane105_dim_S66x8.xyz ├── 3023_41UracilPentane110_dim_S66x8.xyz ├── 3024_41UracilPentane125_dim_S66x8.xyz ├── 3025_41UracilPentane150_dim_S66x8.xyz ├── 3026_41UracilPentane200_dim_S66x8.xyz ├── 3027_42UracilCyclopentane090_dim_S66x8.xyz ├── 3028_42UracilCyclopentane095_dim_S66x8.xyz ├── 3029_42UracilCyclopentane100_dim_S66x8.xyz ├── 3029_42UracilCyclopentane100_monA_S66x8.xyz ├── 3029_42UracilCyclopentane100_monB_S66x8.xyz ├── 302_Lysine_xaf_YMPJ519.xyz ├── 3030_42UracilCyclopentane105_dim_S66x8.xyz ├── 3031_42UracilCyclopentane110_dim_S66x8.xyz ├── 3032_42UracilCyclopentane125_dim_S66x8.xyz ├── 3033_42UracilCyclopentane150_dim_S66x8.xyz ├── 3034_42UracilCyclopentane200_dim_S66x8.xyz ├── 3035_43UracilNeopentane090_dim_S66x8.xyz ├── 3036_43UracilNeopentane095_dim_S66x8.xyz ├── 3037_43UracilNeopentane100_dim_S66x8.xyz ├── 3037_43UracilNeopentane100_monA_S66x8.xyz ├── 3037_43UracilNeopentane100_monB_S66x8.xyz ├── 3038_43UracilNeopentane105_dim_S66x8.xyz ├── 3039_43UracilNeopentane110_dim_S66x8.xyz ├── 303_Lysine_xag_YMPJ519.xyz ├── 3040_43UracilNeopentane125_dim_S66x8.xyz ├── 3041_43UracilNeopentane150_dim_S66x8.xyz ├── 3042_43UracilNeopentane200_dim_S66x8.xyz ├── 3043_44EthenePentane090_dim_S66x8.xyz ├── 3044_44EthenePentane095_dim_S66x8.xyz ├── 3045_44EthenePentane100_dim_S66x8.xyz ├── 3045_44EthenePentane100_monA_S66x8.xyz ├── 3045_44EthenePentane100_monB_S66x8.xyz ├── 3046_44EthenePentane105_dim_S66x8.xyz ├── 3047_44EthenePentane110_dim_S66x8.xyz ├── 3048_44EthenePentane125_dim_S66x8.xyz ├── 3049_44EthenePentane150_dim_S66x8.xyz ├── 304_Lysine_xah_YMPJ519.xyz ├── 3050_44EthenePentane200_dim_S66x8.xyz ├── 3051_45EthynePentane090_dim_S66x8.xyz ├── 3052_45EthynePentane095_dim_S66x8.xyz ├── 3053_45EthynePentane100_dim_S66x8.xyz ├── 3053_45EthynePentane100_monA_S66x8.xyz ├── 3053_45EthynePentane100_monB_S66x8.xyz ├── 3054_45EthynePentane105_dim_S66x8.xyz ├── 3055_45EthynePentane110_dim_S66x8.xyz ├── 3056_45EthynePentane125_dim_S66x8.xyz ├── 3057_45EthynePentane150_dim_S66x8.xyz ├── 3058_45EthynePentane200_dim_S66x8.xyz ├── 3059_46PeptidePentane090_dim_S66x8.xyz ├── 305_Lysine_xai_YMPJ519.xyz ├── 3060_46PeptidePentane095_dim_S66x8.xyz ├── 3061_46PeptidePentane100_dim_S66x8.xyz ├── 3061_46PeptidePentane100_monA_S66x8.xyz ├── 3061_46PeptidePentane100_monB_S66x8.xyz ├── 3062_46PeptidePentane105_dim_S66x8.xyz ├── 3063_46PeptidePentane110_dim_S66x8.xyz ├── 3064_46PeptidePentane125_dim_S66x8.xyz ├── 3065_46PeptidePentane150_dim_S66x8.xyz ├── 3066_46PeptidePentane200_dim_S66x8.xyz ├── 3067_47BenzeneBenzeneTS090_dim_S66x8.xyz ├── 3068_47BenzeneBenzeneTS095_dim_S66x8.xyz ├── 3069_47BenzeneBenzeneTS100_dim_S66x8.xyz ├── 3069_47BenzeneBenzeneTS100_monA_S66x8.xyz ├── 3069_47BenzeneBenzeneTS100_monB_S66x8.xyz ├── 306_Lysine_xaj_YMPJ519.xyz ├── 3070_47BenzeneBenzeneTS105_dim_S66x8.xyz ├── 3071_47BenzeneBenzeneTS110_dim_S66x8.xyz ├── 3072_47BenzeneBenzeneTS125_dim_S66x8.xyz ├── 3073_47BenzeneBenzeneTS150_dim_S66x8.xyz ├── 3074_47BenzeneBenzeneTS200_dim_S66x8.xyz ├── 3075_48PyridinePyridineTS090_dim_S66x8.xyz ├── 3076_48PyridinePyridineTS095_dim_S66x8.xyz ├── 3077_48PyridinePyridineTS100_dim_S66x8.xyz ├── 3077_48PyridinePyridineTS100_monA_S66x8.xyz ├── 3077_48PyridinePyridineTS100_monB_S66x8.xyz ├── 3078_48PyridinePyridineTS105_dim_S66x8.xyz ├── 3079_48PyridinePyridineTS110_dim_S66x8.xyz ├── 307_Lysine_xak_YMPJ519.xyz ├── 3080_48PyridinePyridineTS125_dim_S66x8.xyz ├── 3081_48PyridinePyridineTS150_dim_S66x8.xyz ├── 3082_48PyridinePyridineTS200_dim_S66x8.xyz ├── 3083_49BenzenePyridineTS090_dim_S66x8.xyz ├── 3084_49BenzenePyridineTS095_dim_S66x8.xyz ├── 3085_49BenzenePyridineTS100_dim_S66x8.xyz ├── 3085_49BenzenePyridineTS100_monA_S66x8.xyz ├── 3085_49BenzenePyridineTS100_monB_S66x8.xyz ├── 3086_49BenzenePyridineTS105_dim_S66x8.xyz ├── 3087_49BenzenePyridineTS110_dim_S66x8.xyz ├── 3088_49BenzenePyridineTS125_dim_S66x8.xyz ├── 3089_49BenzenePyridineTS150_dim_S66x8.xyz ├── 308_Lysine_xal_YMPJ519.xyz ├── 3090_49BenzenePyridineTS200_dim_S66x8.xyz ├── 3091_50BenzeneEthyneCHpi090_dim_S66x8.xyz ├── 3092_50BenzeneEthyneCHpi095_dim_S66x8.xyz ├── 3093_50BenzeneEthyneCHpi100_dim_S66x8.xyz ├── 3093_50BenzeneEthyneCHpi100_monA_S66x8.xyz ├── 3093_50BenzeneEthyneCHpi100_monB_S66x8.xyz ├── 3094_50BenzeneEthyneCHpi105_dim_S66x8.xyz ├── 3095_50BenzeneEthyneCHpi110_dim_S66x8.xyz ├── 3096_50BenzeneEthyneCHpi125_dim_S66x8.xyz ├── 3097_50BenzeneEthyneCHpi150_dim_S66x8.xyz ├── 3098_50BenzeneEthyneCHpi200_dim_S66x8.xyz ├── 3099_51EthyneEthyneTS090_dim_S66x8.xyz ├── 309_Lysine_xam_YMPJ519.xyz ├── 30_13r_2_BHPERI26.xyz ├── 30_6H2O_prism_CEPX33.xyz ├── 30_8_G21IP.xyz ├── 30_Arginine_xaj_YMPJ519.xyz ├── 30_B20_Butanediol65.xyz ├── 30_Br-_S=PF3_dim_Bauza30.xyz ├── 30_Br-_S=PF3_monA_Bauza30.xyz ├── 30_Br-_S=PF3_monB_Bauza30.xyz ├── 30_C4H4_H2O_CH__O_dim_HW30.xyz ├── 30_C4H4_H2O_CH__O_monA_HW30.xyz ├── 30_C4H4_H2O_CH__O_monB_HW30.xyz ├── 30_EA_19n_G21EA.xyz ├── 30_FH-NH2_TA13.xyz ├── 30_HBr_XB18.xyz ├── 30_HCN-E_dim_CT20.xyz ├── 30_HCN-E_monA_CT20.xyz ├── 30_HCN-E_monB_CT20.xyz ├── 30_HCONHrad_HNBrBDE18.xyz ├── 30_HCOO-_H2O_dim_AHB21.xyz ├── 30_HCOO-_H2O_monA_AHB21.xyz ├── 30_HCOO-_H2O_monB_AHB21.xyz ├── 30_HF_HB49.xyz ├── 30_Isomer20_Styrene45.xyz ├── 30_OHmH2O_WATER27.xyz ├── 30_PCH_PhBr_XB51.xyz ├── 30_PH3_NBPRC.xyz ├── 30_Product10_EIE22.xyz ├── 30_Rxn2_TS_2cat_WCPT27.xyz ├── 30_S2_EA13.xyz ├── 30_S2_IP13.xyz ├── 30_cl_lower_BH76.xyz ├── 30_conf_bo_Melatonin52.xyz ├── 30_h7_BSR36.xyz ├── 30_val132_dim_HSG.xyz ├── 30_val132_monA_HSG.xyz ├── 30_val132_monB_HSG.xyz ├── 30prod_DIE60.xyz ├── 30react_DIE60.xyz ├── 3100_51EthyneEthyneTS095_dim_S66x8.xyz ├── 3101_51EthyneEthyneTS100_dim_S66x8.xyz ├── 3101_51EthyneEthyneTS100_monA_S66x8.xyz ├── 3101_51EthyneEthyneTS100_monB_S66x8.xyz ├── 3102_51EthyneEthyneTS105_dim_S66x8.xyz ├── 3103_51EthyneEthyneTS110_dim_S66x8.xyz ├── 3104_51EthyneEthyneTS125_dim_S66x8.xyz ├── 3105_51EthyneEthyneTS150_dim_S66x8.xyz ├── 3106_51EthyneEthyneTS200_dim_S66x8.xyz ├── 3107_52BenzeneAcOHOHpi090_dim_S66x8.xyz ├── 3108_52BenzeneAcOHOHpi095_dim_S66x8.xyz ├── 3109_52BenzeneAcOHOHpi100_dim_S66x8.xyz ├── 3109_52BenzeneAcOHOHpi100_monA_S66x8.xyz ├── 3109_52BenzeneAcOHOHpi100_monB_S66x8.xyz ├── 310_Lysine_xan_YMPJ519.xyz ├── 3110_52BenzeneAcOHOHpi105_dim_S66x8.xyz ├── 3111_52BenzeneAcOHOHpi110_dim_S66x8.xyz ├── 3112_52BenzeneAcOHOHpi125_dim_S66x8.xyz ├── 3113_52BenzeneAcOHOHpi150_dim_S66x8.xyz ├── 3114_52BenzeneAcOHOHpi200_dim_S66x8.xyz ├── 3115_53BenzeneAcNH2NHpi090_dim_S66x8.xyz ├── 3116_53BenzeneAcNH2NHpi095_dim_S66x8.xyz ├── 3117_53BenzeneAcNH2NHpi100_dim_S66x8.xyz ├── 3117_53BenzeneAcNH2NHpi100_monA_S66x8.xyz ├── 3117_53BenzeneAcNH2NHpi100_monB_S66x8.xyz ├── 3118_53BenzeneAcNH2NHpi105_dim_S66x8.xyz ├── 3119_53BenzeneAcNH2NHpi110_dim_S66x8.xyz ├── 311_Lysine_xao_YMPJ519.xyz ├── 3120_53BenzeneAcNH2NHpi125_dim_S66x8.xyz ├── 3121_53BenzeneAcNH2NHpi150_dim_S66x8.xyz ├── 3122_53BenzeneAcNH2NHpi200_dim_S66x8.xyz ├── 3123_54BenzeneWaterOHpi090_dim_S66x8.xyz ├── 3124_54BenzeneWaterOHpi095_dim_S66x8.xyz ├── 3125_54BenzeneWaterOHpi100_dim_S66x8.xyz ├── 3125_54BenzeneWaterOHpi100_monA_S66x8.xyz ├── 3125_54BenzeneWaterOHpi100_monB_S66x8.xyz ├── 3126_54BenzeneWaterOHpi105_dim_S66x8.xyz ├── 3127_54BenzeneWaterOHpi110_dim_S66x8.xyz ├── 3128_54BenzeneWaterOHpi125_dim_S66x8.xyz ├── 3129_54BenzeneWaterOHpi150_dim_S66x8.xyz ├── 312_Lysine_xap_YMPJ519.xyz ├── 3130_54BenzeneWaterOHpi200_dim_S66x8.xyz ├── 3131_55BenzeneMeOHOHpi090_dim_S66x8.xyz ├── 3132_55BenzeneMeOHOHpi095_dim_S66x8.xyz ├── 3133_55BenzeneMeOHOHpi100_dim_S66x8.xyz ├── 3133_55BenzeneMeOHOHpi100_monA_S66x8.xyz ├── 3133_55BenzeneMeOHOHpi100_monB_S66x8.xyz ├── 3134_55BenzeneMeOHOHpi105_dim_S66x8.xyz ├── 3135_55BenzeneMeOHOHpi110_dim_S66x8.xyz ├── 3136_55BenzeneMeOHOHpi125_dim_S66x8.xyz ├── 3137_55BenzeneMeOHOHpi150_dim_S66x8.xyz ├── 3138_55BenzeneMeOHOHpi200_dim_S66x8.xyz ├── 3139_56BenzeneMeNH2NHpi090_dim_S66x8.xyz ├── 313_Lysine_xaq_YMPJ519.xyz ├── 3140_56BenzeneMeNH2NHpi095_dim_S66x8.xyz ├── 3141_56BenzeneMeNH2NHpi100_dim_S66x8.xyz ├── 3141_56BenzeneMeNH2NHpi100_monA_S66x8.xyz ├── 3141_56BenzeneMeNH2NHpi100_monB_S66x8.xyz ├── 3142_56BenzeneMeNH2NHpi105_dim_S66x8.xyz ├── 3143_56BenzeneMeNH2NHpi110_dim_S66x8.xyz ├── 3144_56BenzeneMeNH2NHpi125_dim_S66x8.xyz ├── 3145_56BenzeneMeNH2NHpi150_dim_S66x8.xyz ├── 3146_56BenzeneMeNH2NHpi200_dim_S66x8.xyz ├── 3147_57BenzenePeptideNHpi090_dim_S66x8.xyz ├── 3148_57BenzenePeptideNHpi095_dim_S66x8.xyz ├── 3149_57BenzenePeptideNHpi100_dim_S66x8.xyz ├── 3149_57BenzenePeptideNHpi100_monA_S66x8.xyz ├── 3149_57BenzenePeptideNHpi100_monB_S66x8.xyz ├── 314_Lysine_xar_YMPJ519.xyz ├── 3150_57BenzenePeptideNHpi105_dim_S66x8.xyz ├── 3151_57BenzenePeptideNHpi110_dim_S66x8.xyz ├── 3152_57BenzenePeptideNHpi125_dim_S66x8.xyz ├── 3153_57BenzenePeptideNHpi150_dim_S66x8.xyz ├── 3154_57BenzenePeptideNHpi200_dim_S66x8.xyz ├── 3155_58PyridinePyridineCHN090_dim_S66x8.xyz ├── 3156_58PyridinePyridineCHN095_dim_S66x8.xyz ├── 3157_58PyridinePyridineCHN100_dim_S66x8.xyz ├── 3157_58PyridinePyridineCHN100_monA_S66x8.xyz ├── 3157_58PyridinePyridineCHN100_monB_S66x8.xyz ├── 3158_58PyridinePyridineCHN105_dim_S66x8.xyz ├── 3159_58PyridinePyridineCHN110_dim_S66x8.xyz ├── 315_Lysine_xas_YMPJ519.xyz ├── 3160_58PyridinePyridineCHN125_dim_S66x8.xyz ├── 3161_58PyridinePyridineCHN150_dim_S66x8.xyz ├── 3162_58PyridinePyridineCHN200_dim_S66x8.xyz ├── 3163_59EthyneWaterCHO090_dim_S66x8.xyz ├── 3164_59EthyneWaterCHO095_dim_S66x8.xyz ├── 3165_59EthyneWaterCHO100_dim_S66x8.xyz ├── 3165_59EthyneWaterCHO100_monA_S66x8.xyz ├── 3165_59EthyneWaterCHO100_monB_S66x8.xyz ├── 3166_59EthyneWaterCHO105_dim_S66x8.xyz ├── 3167_59EthyneWaterCHO110_dim_S66x8.xyz ├── 3168_59EthyneWaterCHO125_dim_S66x8.xyz ├── 3169_59EthyneWaterCHO150_dim_S66x8.xyz ├── 316_Lysine_xat_YMPJ519.xyz ├── 3170_59EthyneWaterCHO200_dim_S66x8.xyz ├── 3171_60EthyneAcOHOHpi090_dim_S66x8.xyz ├── 3172_60EthyneAcOHOHpi095_dim_S66x8.xyz ├── 3173_60EthyneAcOHOHpi100_dim_S66x8.xyz ├── 3173_60EthyneAcOHOHpi100_monA_S66x8.xyz ├── 3173_60EthyneAcOHOHpi100_monB_S66x8.xyz ├── 3174_60EthyneAcOHOHpi105_dim_S66x8.xyz ├── 3175_60EthyneAcOHOHpi110_dim_S66x8.xyz ├── 3176_60EthyneAcOHOHpi125_dim_S66x8.xyz ├── 3177_60EthyneAcOHOHpi150_dim_S66x8.xyz ├── 3178_60EthyneAcOHOHpi200_dim_S66x8.xyz ├── 3179_61PentaneAcOH090_dim_S66x8.xyz ├── 317_Lysine_xau_YMPJ519.xyz ├── 3180_61PentaneAcOH095_dim_S66x8.xyz ├── 3181_61PentaneAcOH100_dim_S66x8.xyz ├── 3181_61PentaneAcOH100_monA_S66x8.xyz ├── 3181_61PentaneAcOH100_monB_S66x8.xyz ├── 3182_61PentaneAcOH105_dim_S66x8.xyz ├── 3183_61PentaneAcOH110_dim_S66x8.xyz ├── 3184_61PentaneAcOH125_dim_S66x8.xyz ├── 3185_61PentaneAcOH150_dim_S66x8.xyz ├── 3186_61PentaneAcOH200_dim_S66x8.xyz ├── 3187_62PentaneAcNH2090_dim_S66x8.xyz ├── 3188_62PentaneAcNH2095_dim_S66x8.xyz ├── 3189_62PentaneAcNH2100_dim_S66x8.xyz ├── 3189_62PentaneAcNH2100_monA_S66x8.xyz ├── 3189_62PentaneAcNH2100_monB_S66x8.xyz ├── 318_Lysine_xav_YMPJ519.xyz ├── 3190_62PentaneAcNH2105_dim_S66x8.xyz ├── 3191_62PentaneAcNH2110_dim_S66x8.xyz ├── 3192_62PentaneAcNH2125_dim_S66x8.xyz ├── 3193_62PentaneAcNH2150_dim_S66x8.xyz ├── 3194_62PentaneAcNH2200_dim_S66x8.xyz ├── 3195_63BenzeneAcOH090_dim_S66x8.xyz ├── 3196_63BenzeneAcOH095_dim_S66x8.xyz ├── 3197_63BenzeneAcOH100_dim_S66x8.xyz ├── 3197_63BenzeneAcOH100_monA_S66x8.xyz ├── 3197_63BenzeneAcOH100_monB_S66x8.xyz ├── 3198_63BenzeneAcOH105_dim_S66x8.xyz ├── 3199_63BenzeneAcOH110_dim_S66x8.xyz ├── 319_Lysine_xaw_YMPJ519.xyz ├── 31_13r_3_BHPERI26.xyz ├── 31_2H2O-TS_CEPX33.xyz ├── 31_Arginine_xak_YMPJ519.xyz ├── 31_B21_Butanediol65.xyz ├── 31_C4H4_H2O_OH__pi_dim_HW30.xyz ├── 31_C4H4_H2O_OH__pi_monA_HW30.xyz ├── 31_C4H4_H2O_OH__pi_monB_HW30.xyz ├── 31_Cl-_Se=PF3_dim_Bauza30.xyz ├── 31_Cl-_Se=PF3_monA_Bauza30.xyz ├── 31_Cl-_Se=PF3_monB_Bauza30.xyz ├── 31_Cl_upper_BH76.xyz ├── 31_EA_20_G21EA.xyz ├── 31_FH-OH_TA13.xyz ├── 31_HBrNCH_XB18.xyz ├── 31_HCOO-_HF_dim_AHB21.xyz ├── 31_HCOO-_HF_monA_AHB21.xyz ├── 31_HCOO-_HF_monB_AHB21.xyz ├── 31_Isomer21_Styrene45.xyz ├── 31_MeCONHBr_HNBrBDE18.xyz ├── 31_NH3_HB49.xyz ├── 31_OHmH2O2_WATER27.xyz ├── 31_PMe3_NBPRC.xyz ├── 31_Reactant11_EIE22.xyz ├── 31_Rxn3_TS_2cat_WCPT27.xyz ├── 31_S+_IP13.xyz ├── 31_S-_EA13.xyz ├── 31_al_G21IP.xyz ├── 31_conf_bo_Melatonin52.xyz ├── 31_h8_BSR36.xyz ├── 31_wat200_dim_HSG.xyz ├── 31_wat200_monA_HSG.xyz ├── 31_wat200_monB_HSG.xyz ├── 31prod_DIE60.xyz ├── 31react_DIE60.xyz ├── 3200_63BenzeneAcOH125_dim_S66x8.xyz ├── 3201_63BenzeneAcOH150_dim_S66x8.xyz ├── 3202_63BenzeneAcOH200_dim_S66x8.xyz ├── 3203_64PeptideEthene090_dim_S66x8.xyz ├── 3204_64PeptideEthene095_dim_S66x8.xyz ├── 3205_64PeptideEthene100_dim_S66x8.xyz ├── 3205_64PeptideEthene100_monA_S66x8.xyz ├── 3205_64PeptideEthene100_monB_S66x8.xyz ├── 3206_64PeptideEthene105_dim_S66x8.xyz ├── 3207_64PeptideEthene110_dim_S66x8.xyz ├── 3208_64PeptideEthene125_dim_S66x8.xyz ├── 3209_64PeptideEthene150_dim_S66x8.xyz ├── 320_Lysine_xax_YMPJ519.xyz ├── 3210_64PeptideEthene200_dim_S66x8.xyz ├── 3211_65PyridineEthyne090_dim_S66x8.xyz ├── 3212_65PyridineEthyne095_dim_S66x8.xyz ├── 3213_65PyridineEthyne100_dim_S66x8.xyz ├── 3213_65PyridineEthyne100_monA_S66x8.xyz ├── 3213_65PyridineEthyne100_monB_S66x8.xyz ├── 3214_65PyridineEthyne105_dim_S66x8.xyz ├── 3215_65PyridineEthyne110_dim_S66x8.xyz ├── 3216_65PyridineEthyne125_dim_S66x8.xyz ├── 3217_65PyridineEthyne150_dim_S66x8.xyz ├── 3218_65PyridineEthyne200_dim_S66x8.xyz ├── 3219_66MeNH2Pyridine090_dim_S66x8.xyz ├── 321_Lysine_xay_YMPJ519.xyz ├── 3220_66MeNH2Pyridine095_dim_S66x8.xyz ├── 3221_66MeNH2Pyridine100_dim_S66x8.xyz ├── 3221_66MeNH2Pyridine100_monA_S66x8.xyz ├── 3221_66MeNH2Pyridine100_monB_S66x8.xyz ├── 3222_66MeNH2Pyridine105_dim_S66x8.xyz ├── 3223_66MeNH2Pyridine110_dim_S66x8.xyz ├── 3224_66MeNH2Pyridine125_dim_S66x8.xyz ├── 3225_66MeNH2Pyridine150_dim_S66x8.xyz ├── 3226_66MeNH2Pyridine200_dim_S66x8.xyz ├── 322_Lysine_xaz_YMPJ519.xyz ├── 323_Lysine_xba_YMPJ519.xyz ├── 324_Lysine_xbb_YMPJ519.xyz ├── 325_Lysine_xbc_YMPJ519.xyz ├── 326_Lysine_xbd_YMPJ519.xyz ├── 327_Lysine_xbe_YMPJ519.xyz ├── 328_Lysine_xbf_YMPJ519.xyz ├── 329_Lysine_xbg_YMPJ519.xyz ├── 32_13r_4_BHPERI26.xyz ├── 32_3H2O-TS_CEPX33.xyz ├── 32_Arginine_xal_YMPJ519.xyz ├── 32_B22_Butanediol65.xyz ├── 32_Br-_Se=PF3_dim_Bauza30.xyz ├── 32_Br-_Se=PF3_monA_Bauza30.xyz ├── 32_Br-_Se=PF3_monB_Bauza30.xyz ├── 32_BrBr_FCCH_XB51.xyz ├── 32_C4H4_H2O_OH2__pi_dim_HW30.xyz ├── 32_C4H4_H2O_OH2__pi_monA_HW30.xyz ├── 32_C4H4_H2O_OH2__pi_monB_HW30.xyz ├── 32_EA_20n_G21EA.xyz ├── 32_HBrOCH2_XB18.xyz ├── 32_Isomer22_Styrene45.xyz ├── 32_MeCONHrad_HNBrBDE18.xyz ├── 32_NH3NH3_HB49.xyz ├── 32_OHmH2O3_WATER27.xyz ├── 32_Product11_EIE22.xyz ├── 32_Rxn4_TS_2cat_WCPT27.xyz ├── 32_S_EA13.xyz ├── 32_S_IP13.xyz ├── 32_al+_G21IP.xyz ├── 32_al_TA13.xyz ├── 32_co_BH76.xyz ├── 32_conf_bq_Melatonin52.xyz ├── 32_h9_BSR36.xyz ├── 32prod_DIE60.xyz ├── 32react_DIE60.xyz ├── 330_Lysine_xbh_YMPJ519.xyz ├── 331_Lysine_xbi_YMPJ519.xyz ├── 332_Lysine_xbj_YMPJ519.xyz ├── 333_Lysine_xbk_YMPJ519.xyz ├── 334_Lysine_xbl_YMPJ519.xyz ├── 335_Lysine_xbm_YMPJ519.xyz ├── 3361_01acetatemethanol100_dim_HB15.xyz ├── 3361_01acetatemethanol100_monA_HB15.xyz ├── 3361_01acetatemethanol100_monB_HB15.xyz ├── 3369_02acetatewater100_dim_HB15.xyz ├── 3369_02acetatewater100_monA_HB15.xyz ├── 3369_02acetatewater100_monB_HB15.xyz ├── 336_Lysine_xbn_YMPJ519.xyz ├── 3377_03acetatemethylamine100_dim_HB15.xyz ├── 3377_03acetatemethylamine100_monA_HB15.xyz ├── 3377_03acetatemethylamine100_monB_HB15.xyz ├── 337_Methionine_xab_YMPJ519.xyz ├── 3385_04methylammoniumformaldehyde100_dim_HB15.xyz ├── 3385_04methylammoniumformaldehyde100_monA_HB15.xyz ├── 3385_04methylammoniumformaldehyde100_monB_HB15.xyz ├── 338_Methionine_xac_YMPJ519.xyz ├── 3393_05methylammoniummethylamine100_dim_HB15.xyz ├── 3393_05methylammoniummethylamine100_monA_HB15.xyz ├── 3393_05methylammoniummethylamine100_monB_HB15.xyz ├── 339_Methionine_xad_YMPJ519.xyz ├── 33_13r_5_BHPERI26.xyz ├── 33_4H2O-TS_CEPX33.xyz ├── 33_Arginine_xam_YMPJ519.xyz ├── 33_B23_Butanediol65.xyz ├── 33_BrBr_FMe_XB51.xyz ├── 33_C5H6_H2O_CH__O_dim_HW30.xyz ├── 33_C5H6_H2O_CH__O_monA_HW30.xyz ├── 33_C5H6_H2O_CH__O_monB_HW30.xyz ├── 33_EA_21_G21EA.xyz ├── 33_FCONHBr_HNBrBDE18.xyz ├── 33_H3N_S=PF3_dim_Bauza30.xyz ├── 33_H3N_S=PF3_monA_Bauza30.xyz ├── 33_H3N_S=PF3_monB_Bauza30.xyz ├── 33_HCN_XB18.xyz ├── 33_Isomer23_Styrene45.xyz ├── 33_NH4H2O_HB49.xyz ├── 33_OHmH2O4c4_WATER27.xyz ├── 33_Reactant12_EIE22.xyz ├── 33_Rxn5_TS_2cat_WCPT27.xyz ├── 33_SH+_IP13.xyz ├── 33_SH-_EA13.xyz ├── 33_b_G21IP.xyz ├── 33_be+_TA13.xyz ├── 33_conf_bs_Melatonin52.xyz ├── 33_f-_BH76.xyz ├── 33_r1_BSR36.xyz ├── 33prod_DIE60.xyz ├── 33react_DIE60.xyz ├── 3401_06methylammoniummethanol100_dim_HB15.xyz ├── 3401_06methylammoniummethanol100_monA_HB15.xyz ├── 3401_06methylammoniummethanol100_monB_HB15.xyz ├── 3409_07methylammoniumwater100_dim_HB15.xyz ├── 3409_07methylammoniumwater100_monA_HB15.xyz ├── 3409_07methylammoniumwater100_monB_HB15.xyz ├── 340_Methionine_xae_YMPJ519.xyz ├── 3417_08guanidiniumformaldehyde100_dim_HB15.xyz ├── 3417_08guanidiniumformaldehyde100_monA_HB15.xyz ├── 3417_08guanidiniumformaldehyde100_monB_HB15.xyz ├── 341_Methionine_xaf_YMPJ519.xyz ├── 3425_09guanidiniummethylamine100_dim_HB15.xyz ├── 3425_09guanidiniummethylamine100_monA_HB15.xyz ├── 3425_09guanidiniummethylamine100_monB_HB15.xyz ├── 342_Methionine_xag_YMPJ519.xyz ├── 3433_10guanidiniummethanol100_dim_HB15.xyz ├── 3433_10guanidiniummethanol100_monA_HB15.xyz ├── 3433_10guanidiniummethanol100_monB_HB15.xyz ├── 343_Methionine_xah_YMPJ519.xyz ├── 3441_11guanidiniumwater100_dim_HB15.xyz ├── 3441_11guanidiniumwater100_monA_HB15.xyz ├── 3441_11guanidiniumwater100_monB_HB15.xyz ├── 3449_12imidazoliumformaldehyde100_dim_HB15.xyz ├── 3449_12imidazoliumformaldehyde100_monA_HB15.xyz ├── 3449_12imidazoliumformaldehyde100_monB_HB15.xyz ├── 344_Methionine_xai_YMPJ519.xyz ├── 3457_13imidazoliummethylamine100_dim_HB15.xyz ├── 3457_13imidazoliummethylamine100_monA_HB15.xyz ├── 3457_13imidazoliummethylamine100_monB_HB15.xyz ├── 345_Methionine_xaj_YMPJ519.xyz ├── 3465_14imidazoliummethanol100_dim_HB15.xyz ├── 3465_14imidazoliummethanol100_monA_HB15.xyz ├── 3465_14imidazoliummethanol100_monB_HB15.xyz ├── 346_Methionine_xak_YMPJ519.xyz ├── 3473_15imidazoliumwater100_dim_HB15.xyz ├── 3473_15imidazoliumwater100_monA_HB15.xyz ├── 3473_15imidazoliumwater100_monB_HB15.xyz ├── 3479_01methaneF2_dim_X40.xyz ├── 3479_01methaneF2_monA_X40.xyz ├── 3479_01methaneF2_monB_X40.xyz ├── 347_Methionine_xal_YMPJ519.xyz ├── 3480_02methaneCl2_dim_X40.xyz ├── 3480_02methaneCl2_monA_X40.xyz ├── 3480_02methaneCl2_monB_X40.xyz ├── 3481_03methaneBr2_dim_X40.xyz ├── 3481_03methaneBr2_monA_X40.xyz ├── 3481_03methaneBr2_monB_X40.xyz ├── 3483_05fluoromethanemethane_dim_X40.xyz ├── 3483_05fluoromethanemethane_monA_X40.xyz ├── 3483_05fluoromethanemethane_monB_X40.xyz ├── 3484_06chloromethanemethane_dim_X40.xyz ├── 3484_06chloromethanemethane_monA_X40.xyz ├── 3484_06chloromethanemethane_monB_X40.xyz ├── 3485_07trifluoromethanemethane_dim_X40.xyz ├── 3485_07trifluoromethanemethane_monA_X40.xyz ├── 3485_07trifluoromethanemethane_monB_X40.xyz ├── 3486_08trichloromethanemethane_dim_X40.xyz ├── 3486_08trichloromethanemethane_monA_X40.xyz ├── 3486_08trichloromethanemethane_monB_X40.xyz ├── 3487_09fluoromethanedimer_dim_X40.xyz ├── 3487_09fluoromethanedimer_monA_X40.xyz ├── 3487_09fluoromethanedimer_monB_X40.xyz ├── 3488_10chloromethanedimer_dim_X40.xyz ├── 3488_10chloromethanedimer_monA_X40.xyz ├── 3488_10chloromethanedimer_monB_X40.xyz ├── 3489_11trifluorobenzenezenebenzene_dim_X40.xyz ├── 3489_11trifluorobenzenezenebenzene_monA_X40.xyz ├── 3489_11trifluorobenzenezenebenzene_monB_X40.xyz ├── 348_Methionine_xam_YMPJ519.xyz ├── 3490_12hexafuorobenzenezenebenzene_dim_X40.xyz ├── 3490_12hexafuorobenzenezenebenzene_monA_X40.xyz ├── 3490_12hexafuorobenzenezenebenzene_monB_X40.xyz ├── 3491_13chloromethaneformaldehyde_dim_X40.xyz ├── 3491_13chloromethaneformaldehyde_monA_X40.xyz ├── 3491_13chloromethaneformaldehyde_monB_X40.xyz ├── 3492_14bromomethaneformaldehyde_dim_X40.xyz ├── 3492_14bromomethaneformaldehyde_monA_X40.xyz ├── 3492_14bromomethaneformaldehyde_monB_X40.xyz ├── 3494_16trifluorochloromethaneformaldehyde_dim_X40.xyz ├── 3494_16trifluorochloromethaneformaldehyde_monA_X40.xyz ├── 3494_16trifluorochloromethaneformaldehyde_monB_X40.xyz ├── 3495_17trifluorobromomethaneformaldehyde_dim_X40.xyz ├── 3495_17trifluorobromomethaneformaldehyde_monA_X40.xyz ├── 3495_17trifluorobromomethaneformaldehyde_monB_X40.xyz ├── 3497_19chlorobenzenezeneacetone_dim_X40.xyz ├── 3497_19chlorobenzenezeneacetone_monA_X40.xyz ├── 3497_19chlorobenzenezeneacetone_monB_X40.xyz ├── 3498_20bromobenzenezeneacetone_dim_X40.xyz ├── 3498_20bromobenzenezeneacetone_monA_X40.xyz ├── 3498_20bromobenzenezeneacetone_monB_X40.xyz ├── 349_Methionine_xan_YMPJ519.xyz ├── 34_13r_6_BHPERI26.xyz ├── 34_5H2O-TS_CEPX33.xyz ├── 34_Arginine_xan_YMPJ519.xyz ├── 34_B24_Butanediol65.xyz ├── 34_C5H6_H2O_OH__pi_dim_HW30.xyz ├── 34_C5H6_H2O_OH__pi_monA_HW30.xyz ├── 34_C5H6_H2O_OH__pi_monB_HW30.xyz ├── 34_EA_21n_G21EA.xyz ├── 34_FCONHrad_HNBrBDE18.xyz ├── 34_H3N_Se=PF3_dim_Bauza30.xyz ├── 34_H3N_Se=PF3_monA_Bauza30.xyz ├── 34_H3N_Se=PF3_monB_Bauza30.xyz ├── 34_Isomer24_Styrene45.xyz ├── 34_NH4_HB49.xyz ├── 34_OHmH2O4cs_WATER27.xyz ├── 34_Product12_EIE22.xyz ├── 34_Rxn6_TS_2cat_WCPT27.xyz ├── 34_SH_EA13.xyz ├── 34_SH_IP13.xyz ├── 34_b+_G21IP.xyz ├── 34_br_TA13.xyz ├── 34_conf_bu_Melatonin52.xyz ├── 34_f2_BH76.xyz ├── 34_r10_BSR36.xyz ├── 34prod_DIE60.xyz ├── 34react_DIE60.xyz ├── 3500_22chlorobenzenezenetrimethylamine_dim_X40.xyz ├── 3500_22chlorobenzenezenetrimethylamine_monA_X40.xyz ├── 3500_22chlorobenzenezenetrimethylamine_monB_X40.xyz ├── 3501_23bromobenzenezenetrimethylamine_dim_X40.xyz ├── 3501_23bromobenzenezenetrimethylamine_monA_X40.xyz ├── 3501_23bromobenzenezenetrimethylamine_monB_X40.xyz ├── 3503_25bromobenzenezenemethanethiol_dim_X40.xyz ├── 3503_25bromobenzenezenemethanethiol_monA_X40.xyz ├── 3503_25bromobenzenezenemethanethiol_monB_X40.xyz ├── 3505_27bromomethanebenzene_dim_X40.xyz ├── 3505_27bromomethanebenzene_monA_X40.xyz ├── 3505_27bromomethanebenzene_monB_X40.xyz ├── 3507_29trifluorobromomethanebenzene_dim_X40.xyz ├── 3507_29trifluorobromomethanebenzene_monA_X40.xyz ├── 3507_29trifluorobromomethanebenzene_monB_X40.xyz ├── 3509_31trifluoromethanolwater_dim_X40.xyz ├── 3509_31trifluoromethanolwater_monA_X40.xyz ├── 3509_31trifluoromethanolwater_monB_X40.xyz ├── 350_Methionine_xao_YMPJ519.xyz ├── 3510_32trichloromethanolwater_dim_X40.xyz ├── 3510_32trichloromethanolwater_monA_X40.xyz ├── 3510_32trichloromethanolwater_monB_X40.xyz ├── 3511_33HFmethanol_dim_X40.xyz ├── 3511_33HFmethanol_monA_X40.xyz ├── 3511_33HFmethanol_monB_X40.xyz ├── 3512_34HClmethanol_dim_X40.xyz ├── 3512_34HClmethanol_monA_X40.xyz ├── 3512_34HClmethanol_monB_X40.xyz ├── 3513_35HBrmethanol_dim_X40.xyz ├── 3513_35HBrmethanol_monA_X40.xyz ├── 3513_35HBrmethanol_monB_X40.xyz ├── 3515_37HFmethylamine_dim_X40.xyz ├── 3515_37HFmethylamine_monA_X40.xyz ├── 3515_37HFmethylamine_monB_X40.xyz ├── 3516_38HClmethylamine_dim_X40.xyz ├── 3516_38HClmethylamine_monA_X40.xyz ├── 3516_38HClmethylamine_monB_X40.xyz ├── 3517_39methanolfluoromethane_dim_X40.xyz ├── 3517_39methanolfluoromethane_monA_X40.xyz ├── 3517_39methanolfluoromethane_monB_X40.xyz ├── 3518_40methanolchloromethane_dim_X40.xyz ├── 3518_40methanolchloromethane_monA_X40.xyz ├── 3518_40methanolchloromethane_monB_X40.xyz ├── 351_Methionine_xap_YMPJ519.xyz ├── 352_Methionine_xaq_YMPJ519.xyz ├── 353_Methionine_xar_YMPJ519.xyz ├── 354_Methionine_xas_YMPJ519.xyz ├── 355_Methionine_xat_YMPJ519.xyz ├── 356_Methionine_xau_YMPJ519.xyz ├── 357_Methionine_xav_YMPJ519.xyz ├── 358_Methionine_xaw_YMPJ519.xyz ├── 359_Methionine_xax_YMPJ519.xyz ├── 35_13r_7_BHPERI26.xyz ├── 35_6H2O-TS_CEPX33.xyz ├── 35_Arginine_xao_YMPJ519.xyz ├── 35_B25_Butanediol65.xyz ├── 35_BrBr_NCH_XB51.xyz ├── 35_C5H6_H2O_OH2__pi_dim_HW30.xyz ├── 35_C5H6_H2O_OH2__pi_monA_HW30.xyz ├── 35_C5H6_H2O_OH2__pi_monB_HW30.xyz ├── 35_Cl-_PF3_dim_Bauza30.xyz ├── 35_Cl-_PF3_monA_Bauza30.xyz ├── 35_Cl-_PF3_monB_Bauza30.xyz ├── 35_EA_22_G21EA.xyz ├── 35_Isomer25_Styrene45.xyz ├── 35_NCCONHBr_HNBrBDE18.xyz ├── 35_OCHF_HB49.xyz ├── 35_OHmH2O5_WATER27.xyz ├── 35_Reactant13_EIE22.xyz ├── 35_Rxn7_TS_2cat_WCPT27.xyz ├── 35_Si+_IP13.xyz ├── 35_Si-_EA13.xyz ├── 35_be_G21IP.xyz ├── 35_cl_TA13.xyz ├── 35_conf_bw_Melatonin52.xyz ├── 35_fch3clcomp1_BH76.xyz ├── 35_r11_BSR36.xyz ├── 35prod_DIE60.xyz ├── 35react_DIE60.xyz ├── 360_Methionine_xay_YMPJ519.xyz ├── 361_Methionine_xaz_YMPJ519.xyz ├── 362_Methionine_xba_YMPJ519.xyz ├── 363_Methionine_xbb_YMPJ519.xyz ├── 364_Methionine_xbc_YMPJ519.xyz ├── 365_Methionine_xbd_YMPJ519.xyz ├── 366_Methionine_xbe_YMPJ519.xyz ├── 367_Methionine_xbf_YMPJ519.xyz ├── 368_Methionine_xbg_YMPJ519.xyz ├── 369_Methionine_xbh_YMPJ519.xyz ├── 36_13r_8_BHPERI26.xyz ├── 36_Arginine_xap_YMPJ519.xyz ├── 36_B26_Butanediol65.xyz ├── 36_Br-_PF3_dim_Bauza30.xyz ├── 36_Br-_PF3_monA_Bauza30.xyz ├── 36_Br-_PF3_monB_Bauza30.xyz ├── 36_BrBr_NH3_XB51.xyz ├── 36_C6H6_H2O_CH__O_dim_HW30.xyz ├── 36_C6H6_H2O_CH__O_monA_HW30.xyz ├── 36_C6H6_H2O_CH__O_monB_HW30.xyz ├── 36_EA_22n_G21EA.xyz ├── 36_HF_CEPX33.xyz ├── 36_Isomer26_Styrene45.xyz ├── 36_NCCONHrad_HNBrBDE18.xyz ├── 36_OHH2O_HB49.xyz ├── 36_OHmH2O6_WATER27.xyz ├── 36_Product13_EIE22.xyz ├── 36_Rxn8_TS_2cat_WCPT27.xyz ├── 36_Si_EA13.xyz ├── 36_Si_IP13.xyz ├── 36_be+_G21IP.xyz ├── 36_conf_by_Melatonin52.xyz ├── 36_f_TA13.xyz ├── 36_fch3clcomp2_BH76.xyz ├── 36_r12_BSR36.xyz ├── 36prod_DIE60.xyz ├── 36react_DIE60.xyz ├── 370_Methionine_xbi_YMPJ519.xyz ├── 371_Methionine_xbj_YMPJ519.xyz ├── 372_Methionine_xbk_YMPJ519.xyz ├── 373_Methionine_xbl_YMPJ519.xyz ├── 374_Methionine_xbm_YMPJ519.xyz ├── 375_Methionine_xbn_YMPJ519.xyz ├── 376_Methionine_xbo_YMPJ519.xyz ├── 377_Methionine_xbp_YMPJ519.xyz ├── 378_Methionine_xbq_YMPJ519.xyz ├── 379_Methionine_xbr_YMPJ519.xyz ├── 37_13r_9_BHPERI26.xyz ├── 37_2HF_cyc_CEPX33.xyz ├── 37_Arginine_xaq_YMPJ519.xyz ├── 37_B27_Butanediol65.xyz ├── 37_BrBr_OCH2_XB51.xyz ├── 37_C6H6_H2O_CH__Onp_dim_HW30.xyz ├── 37_C6H6_H2O_CH__Onp_monA_HW30.xyz ├── 37_C6H6_H2O_CH__Onp_monB_HW30.xyz ├── 37_Cl-_AsF3_dim_Bauza30.xyz ├── 37_Cl-_AsF3_monA_Bauza30.xyz ├── 37_Cl-_AsF3_monB_Bauza30.xyz ├── 37_EA_23_G21EA.xyz ├── 37_HCONMeBr_HNBrBDE18.xyz ├── 37_Isomer27_Styrene45.xyz ├── 37_OH_HB49.xyz ├── 37_Reactant14_EIE22.xyz ├── 37_Rxn9_TS_2cat_WCPT27.xyz ├── 37_c_G21IP.xyz ├── 37_conf_ca_Melatonin52.xyz ├── 37_fch3clts_BH76.xyz ├── 37_li_TA13.xyz ├── 37_r13_BSR36.xyz ├── 37prod_DIE60.xyz ├── 37react_DIE60.xyz ├── 380_Methionine_xbs_YMPJ519.xyz ├── 381_Methionine_xbt_YMPJ519.xyz ├── 382_Methionine_xbu_YMPJ519.xyz ├── 383_Methionine_xbv_YMPJ519.xyz ├── 384_Methionine_xbw_YMPJ519.xyz ├── 385_Methionine_xbx_YMPJ519.xyz ├── 386_Methionine_xby_YMPJ519.xyz ├── 387_Methionine_xbz_YMPJ519.xyz ├── 388_Methionine_xca_YMPJ519.xyz ├── 389_Methionine_xcb_YMPJ519.xyz ├── 38_13ts_1a_BHPERI26.xyz ├── 38_3HF_cyc_CEPX33.xyz ├── 38_Ac-_HB49.xyz ├── 38_Arginine_xar_YMPJ519.xyz ├── 38_B28_Butanediol65.xyz ├── 38_Br-_AsF3_dim_Bauza30.xyz ├── 38_Br-_AsF3_monA_Bauza30.xyz ├── 38_Br-_AsF3_monB_Bauza30.xyz ├── 38_BrBr_OPH3_XB51.xyz ├── 38_C6H6_H2O_CH__Op_dim_HW30.xyz ├── 38_C6H6_H2O_CH__Op_monA_HW30.xyz ├── 38_C6H6_H2O_CH__Op_monB_HW30.xyz ├── 38_EA_23n_G21EA.xyz ├── 38_HCONMerad_HNBrBDE18.xyz ├── 38_Isomer28_Styrene45.xyz ├── 38_Product14_EIE22.xyz ├── 38_c+_G21IP.xyz ├── 38_conf_cc_Melatonin52.xyz ├── 38_fch3fcomp_BH76.xyz ├── 38_r14_BSR36.xyz ├── 38prod_DIE60.xyz ├── 38react_DIE60.xyz ├── 390_Methionine_xcc_YMPJ519.xyz ├── 391_Methionine_xcd_YMPJ519.xyz ├── 392_Methionine_xce_YMPJ519.xyz ├── 393_Methionine_xcf_YMPJ519.xyz ├── 394_Phenylalanine_xab_YMPJ519.xyz ├── 3957_01waterammonia_dim_A24.xyz ├── 3957_01waterammonia_monA_A24.xyz ├── 3957_01waterammonia_monB_A24.xyz ├── 3958_02waterdimer_dim_A24.xyz ├── 3958_02waterdimer_monA_A24.xyz ├── 3958_02waterdimer_monB_A24.xyz ├── 3959_03HCNdimer_dim_A24.xyz ├── 3959_03HCNdimer_monA_A24.xyz ├── 3959_03HCNdimer_monB_A24.xyz ├── 395_Phenylalanine_xac_YMPJ519.xyz ├── 3960_04HFdimer_dim_A24.xyz ├── 3960_04HFdimer_monA_A24.xyz ├── 3960_04HFdimer_monB_A24.xyz ├── 3961_05ammoniadimer_dim_A24.xyz ├── 3961_05ammoniadimer_monA_A24.xyz ├── 3961_05ammoniadimer_monB_A24.xyz ├── 3962_06HFmethane_dim_A24.xyz ├── 3962_06HFmethane_monA_A24.xyz ├── 3962_06HFmethane_monB_A24.xyz ├── 3963_07ammoniamethane_dim_A24.xyz ├── 3963_07ammoniamethane_monA_A24.xyz ├── 3963_07ammoniamethane_monB_A24.xyz ├── 3964_08watermethane_dim_A24.xyz ├── 3964_08watermethane_monA_A24.xyz ├── 3964_08watermethane_monB_A24.xyz ├── 3965_09formaldehydedimer_dim_A24.xyz ├── 3965_09formaldehydedimer_monA_A24.xyz ├── 3965_09formaldehydedimer_monB_A24.xyz ├── 3966_10waterethene_dim_A24.xyz ├── 3966_10waterethene_monA_A24.xyz ├── 3966_10waterethene_monB_A24.xyz ├── 3967_11formaldehydeethene_dim_A24.xyz ├── 3967_11formaldehydeethene_monA_A24.xyz ├── 3967_11formaldehydeethene_monB_A24.xyz ├── 3968_12ethynedimer_dim_A24.xyz ├── 3968_12ethynedimer_monA_A24.xyz ├── 3968_12ethynedimer_monB_A24.xyz ├── 3969_13ammoniaethene_dim_A24.xyz ├── 3969_13ammoniaethene_monA_A24.xyz ├── 3969_13ammoniaethene_monB_A24.xyz ├── 396_Phenylalanine_xad_YMPJ519.xyz ├── 3970_14ethenedimer_dim_A24.xyz ├── 3970_14ethenedimer_monA_A24.xyz ├── 3970_14ethenedimer_monB_A24.xyz ├── 3971_15methaneethene_dim_A24.xyz ├── 3971_15methaneethene_monA_A24.xyz ├── 3971_15methaneethene_monB_A24.xyz ├── 3972_16boranemethane_dim_A24.xyz ├── 3972_16boranemethane_monA_A24.xyz ├── 3972_16boranemethane_monB_A24.xyz ├── 3973_17methaneethane_dim_A24.xyz ├── 3973_17methaneethane_monA_A24.xyz ├── 3973_17methaneethane_monB_A24.xyz ├── 3974_18methaneethane_dim_A24.xyz ├── 3974_18methaneethane_monA_A24.xyz ├── 3974_18methaneethane_monB_A24.xyz ├── 3975_19methanedimer_dim_A24.xyz ├── 3975_19methanedimer_monA_A24.xyz ├── 3975_19methanedimer_monB_A24.xyz ├── 3976_20Armethane_dim_A24.xyz ├── 3976_20Armethane_monA_A24.xyz ├── 3976_20Armethane_monB_A24.xyz ├── 3977_21Arethene_dim_A24.xyz ├── 3977_21Arethene_monA_A24.xyz ├── 3977_21Arethene_monB_A24.xyz ├── 3978_22etheneethyne_dim_A24.xyz ├── 3978_22etheneethyne_monA_A24.xyz ├── 3978_22etheneethyne_monB_A24.xyz ├── 3979_23ethenedimer_dim_A24.xyz ├── 3979_23ethenedimer_monA_A24.xyz ├── 3979_23ethenedimer_monB_A24.xyz ├── 397_Phenylalanine_xae_YMPJ519.xyz ├── 3980_24ethynedimer_dim_A24.xyz ├── 3980_24ethynedimer_monA_A24.xyz ├── 3980_24ethynedimer_monB_A24.xyz ├── 398_Phenylalanine_xaf_YMPJ519.xyz ├── 399_Phenylalanine_xag_YMPJ519.xyz ├── 39_13ts_2a_BHPERI26.xyz ├── 39_4HF_cyc_CEPX33.xyz ├── 39_Ac-H2O_HB49.xyz ├── 39_Arginine_xas_YMPJ519.xyz ├── 39_B29_Butanediol65.xyz ├── 39_BrBr_PCH_XB51.xyz ├── 39_C6H6_H2O_OH__pi_dim_HW30.xyz ├── 39_C6H6_H2O_OH__pi_monA_HW30.xyz ├── 39_C6H6_H2O_OH__pi_monB_HW30.xyz ├── 39_EA_24_G21EA.xyz ├── 39_H3N_PF3_dim_Bauza30.xyz ├── 39_H3N_PF3_monA_Bauza30.xyz ├── 39_H3N_PF3_monB_Bauza30.xyz ├── 39_Isomer29_Styrene45.xyz ├── 39_N-BrUrea_HNBrBDE18.xyz ├── 39_Reactant15_EIE22.xyz ├── 39_Rxn2_Reactant_WCPT27.xyz ├── 39_cl_G21IP.xyz ├── 39_conf_ce_Melatonin52.xyz ├── 39_fch3fts_BH76.xyz ├── 39_r15_BSR36.xyz ├── 39prod_DIE60.xyz ├── 39react_DIE60.xyz ├── 3prod1_CR20.xyz ├── 3prod2_CR20.xyz ├── 3prod_DIE60.xyz ├── 3react_CR20.xyz ├── 3react_CRBH20.xyz ├── 3react_DIE60.xyz ├── 3ts_CRBH20.xyz ├── 4.4.4-1_SW49.xyz ├── 4.5.3-1_SW49.xyz ├── 4.5.3-2_SW49.xyz ├── 4.6.2-1_SW49.xyz ├── 4.6.2-2_SW49.xyz ├── 4.7.1-1_SW49.xyz ├── 4.7.1-2_SW49.xyz ├── 4.8.0-1_SW49.xyz ├── 4.8.0-2_SW49.xyz ├── 4.8.0-3_SW49.xyz ├── 400_Phenylalanine_xah_YMPJ519.xyz ├── 401_Phenylalanine_xai_YMPJ519.xyz ├── 402_Phenylalanine_xaj_YMPJ519.xyz ├── 403_Phenylalanine_xak_YMPJ519.xyz ├── 404_Phenylalanine_xal_YMPJ519.xyz ├── 405_Phenylalanine_xam_YMPJ519.xyz ├── 406_Phenylalanine_xan_YMPJ519.xyz ├── 407_Phenylalanine_xao_YMPJ519.xyz ├── 408_Phenylalanine_xap_YMPJ519.xyz ├── 409_Phenylalanine_xaq_YMPJ519.xyz ├── 40_13ts_3a_BHPERI26.xyz ├── 40_5HF_cyc_CEPX33.xyz ├── 40_Ac-MeNH2_HB49.xyz ├── 40_Arginine_xat_YMPJ519.xyz ├── 40_B30_Butanediol65.xyz ├── 40_C6H6_H2O_OH2__pi_dim_HW30.xyz ├── 40_C6H6_H2O_OH2__pi_monA_HW30.xyz ├── 40_C6H6_H2O_OH2__pi_monB_HW30.xyz ├── 40_EA_24n_G21EA.xyz ├── 40_H3N_AsF3_dim_Bauza30.xyz ├── 40_H3N_AsF3_monA_Bauza30.xyz ├── 40_H3N_AsF3_monB_Bauza30.xyz ├── 40_Isomer30_Styrene45.xyz ├── 40_Product15_EIE22.xyz ├── 40_Rxn3_Reactant_WCPT27.xyz ├── 40_UreaNrad_HNBrBDE18.xyz ├── 40_cl+_G21IP.xyz ├── 40_conf_cg_Melatonin52.xyz ├── 40_f_lower_BH76.xyz ├── 40_r16_BSR36.xyz ├── 40prod_DIE60.xyz ├── 40react_DIE60.xyz ├── 410_Phenylalanine_xar_YMPJ519.xyz ├── 4113_01WaterWater_dim_S66.xyz ├── 4113_01WaterWater_monA_S66.xyz ├── 4113_01WaterWater_monB_S66.xyz ├── 4114_02WaterMeOH_dim_S66.xyz ├── 4114_02WaterMeOH_monA_S66.xyz ├── 4114_02WaterMeOH_monB_S66.xyz ├── 4115_03WaterMeNH2_dim_S66.xyz ├── 4115_03WaterMeNH2_monA_S66.xyz ├── 4115_03WaterMeNH2_monB_S66.xyz ├── 4116_04WaterPeptide_dim_S66.xyz ├── 4116_04WaterPeptide_monA_S66.xyz ├── 4116_04WaterPeptide_monB_S66.xyz ├── 4117_05MeOHMeOH_dim_S66.xyz ├── 4117_05MeOHMeOH_monA_S66.xyz ├── 4117_05MeOHMeOH_monB_S66.xyz ├── 4118_06MeOHMeNH2_dim_S66.xyz ├── 4118_06MeOHMeNH2_monA_S66.xyz ├── 4118_06MeOHMeNH2_monB_S66.xyz ├── 4119_07MeOHPeptide_dim_S66.xyz ├── 4119_07MeOHPeptide_monA_S66.xyz ├── 4119_07MeOHPeptide_monB_S66.xyz ├── 411_Phenylalanine_xas_YMPJ519.xyz ├── 4120_08MeOHWater_dim_S66.xyz ├── 4120_08MeOHWater_monA_S66.xyz ├── 4120_08MeOHWater_monB_S66.xyz ├── 4121_09MeNH2MeOH_dim_S66.xyz ├── 4121_09MeNH2MeOH_monA_S66.xyz ├── 4121_09MeNH2MeOH_monB_S66.xyz ├── 4122_10MeNH2MeNH2_dim_S66.xyz ├── 4122_10MeNH2MeNH2_monA_S66.xyz ├── 4122_10MeNH2MeNH2_monB_S66.xyz ├── 4123_11MeNH2Peptide_dim_S66.xyz ├── 4123_11MeNH2Peptide_monA_S66.xyz ├── 4123_11MeNH2Peptide_monB_S66.xyz ├── 4124_12MeNH2Water_dim_S66.xyz ├── 4124_12MeNH2Water_monA_S66.xyz ├── 4124_12MeNH2Water_monB_S66.xyz ├── 4125_13PeptideMeOH_dim_S66.xyz ├── 4125_13PeptideMeOH_monA_S66.xyz ├── 4125_13PeptideMeOH_monB_S66.xyz ├── 4126_14PeptideMeNH2_dim_S66.xyz ├── 4126_14PeptideMeNH2_monA_S66.xyz ├── 4126_14PeptideMeNH2_monB_S66.xyz ├── 4127_15PeptidePeptide_dim_S66.xyz ├── 4127_15PeptidePeptide_monA_S66.xyz ├── 4127_15PeptidePeptide_monB_S66.xyz ├── 4128_16PeptideWater_dim_S66.xyz ├── 4128_16PeptideWater_monA_S66.xyz ├── 4128_16PeptideWater_monB_S66.xyz ├── 4129_17UracilUracilBP_dim_S66.xyz ├── 4129_17UracilUracilBP_monA_S66.xyz ├── 4129_17UracilUracilBP_monB_S66.xyz ├── 412_Phenylalanine_xat_YMPJ519.xyz ├── 4130_18WaterPyridine_dim_S66.xyz ├── 4130_18WaterPyridine_monA_S66.xyz ├── 4130_18WaterPyridine_monB_S66.xyz ├── 4131_19MeOHPyridine_dim_S66.xyz ├── 4131_19MeOHPyridine_monA_S66.xyz ├── 4131_19MeOHPyridine_monB_S66.xyz ├── 4132_20AcOHAcOH_dim_S66.xyz ├── 4132_20AcOHAcOH_monA_S66.xyz ├── 4132_20AcOHAcOH_monB_S66.xyz ├── 4133_21AcNH2AcNH2_dim_S66.xyz ├── 4133_21AcNH2AcNH2_monA_S66.xyz ├── 4133_21AcNH2AcNH2_monB_S66.xyz ├── 4134_22AcOHUracil_dim_S66.xyz ├── 4134_22AcOHUracil_monA_S66.xyz ├── 4134_22AcOHUracil_monB_S66.xyz ├── 4135_23AcNH2Uracil_dim_S66.xyz ├── 4135_23AcNH2Uracil_monA_S66.xyz ├── 4135_23AcNH2Uracil_monB_S66.xyz ├── 4136_24BenzeneBenzenepipi_dim_S66.xyz ├── 4136_24BenzeneBenzenepipi_monA_S66.xyz ├── 4136_24BenzeneBenzenepipi_monB_S66.xyz ├── 4137_25PyridinePyridinepipi_dim_S66.xyz ├── 4137_25PyridinePyridinepipi_monA_S66.xyz ├── 4137_25PyridinePyridinepipi_monB_S66.xyz ├── 4138_26UracilUracilpipi_dim_S66.xyz ├── 4138_26UracilUracilpipi_monA_S66.xyz ├── 4138_26UracilUracilpipi_monB_S66.xyz ├── 4139_27BenzenePyridinepipi_dim_S66.xyz ├── 4139_27BenzenePyridinepipi_monA_S66.xyz ├── 4139_27BenzenePyridinepipi_monB_S66.xyz ├── 413_Phenylalanine_xau_YMPJ519.xyz ├── 4140_28BenzeneUracilpipi_dim_S66.xyz ├── 4140_28BenzeneUracilpipi_monA_S66.xyz ├── 4140_28BenzeneUracilpipi_monB_S66.xyz ├── 4141_29PyridineUracilpipi_dim_S66.xyz ├── 4141_29PyridineUracilpipi_monA_S66.xyz ├── 4141_29PyridineUracilpipi_monB_S66.xyz ├── 4142_30BenzeneEthene_dim_S66.xyz ├── 4142_30BenzeneEthene_monA_S66.xyz ├── 4142_30BenzeneEthene_monB_S66.xyz ├── 4143_31UracilEthene_dim_S66.xyz ├── 4143_31UracilEthene_monA_S66.xyz ├── 4143_31UracilEthene_monB_S66.xyz ├── 4144_32UracilEthyne_dim_S66.xyz ├── 4144_32UracilEthyne_monA_S66.xyz ├── 4144_32UracilEthyne_monB_S66.xyz ├── 4145_33PyridineEthene_dim_S66.xyz ├── 4145_33PyridineEthene_monA_S66.xyz ├── 4145_33PyridineEthene_monB_S66.xyz ├── 4146_34PentanePentane_dim_S66.xyz ├── 4146_34PentanePentane_monA_S66.xyz ├── 4146_34PentanePentane_monB_S66.xyz ├── 4147_35NeopentanePentane_dim_S66.xyz ├── 4147_35NeopentanePentane_monA_S66.xyz ├── 4147_35NeopentanePentane_monB_S66.xyz ├── 4148_36NeopentaneNeopentane_dim_S66.xyz ├── 4148_36NeopentaneNeopentane_monA_S66.xyz ├── 4148_36NeopentaneNeopentane_monB_S66.xyz ├── 4149_37CyclopentaneNeopentane_dim_S66.xyz ├── 4149_37CyclopentaneNeopentane_monA_S66.xyz ├── 4149_37CyclopentaneNeopentane_monB_S66.xyz ├── 414_Phenylalanine_xav_YMPJ519.xyz ├── 4150_38CyclopentaneCyclopentane_dim_S66.xyz ├── 4150_38CyclopentaneCyclopentane_monA_S66.xyz ├── 4150_38CyclopentaneCyclopentane_monB_S66.xyz ├── 4151_39BenzeneCyclopentane_dim_S66.xyz ├── 4151_39BenzeneCyclopentane_monA_S66.xyz ├── 4151_39BenzeneCyclopentane_monB_S66.xyz ├── 4152_40BenzeneNeopentane_dim_S66.xyz ├── 4152_40BenzeneNeopentane_monA_S66.xyz ├── 4152_40BenzeneNeopentane_monB_S66.xyz ├── 4153_41UracilPentane_dim_S66.xyz ├── 4153_41UracilPentane_monA_S66.xyz ├── 4153_41UracilPentane_monB_S66.xyz ├── 4154_42UracilCyclopentane_dim_S66.xyz ├── 4154_42UracilCyclopentane_monA_S66.xyz ├── 4154_42UracilCyclopentane_monB_S66.xyz ├── 4155_43UracilNeopentane_dim_S66.xyz ├── 4155_43UracilNeopentane_monA_S66.xyz ├── 4155_43UracilNeopentane_monB_S66.xyz ├── 4156_44EthenePentane_dim_S66.xyz ├── 4156_44EthenePentane_monA_S66.xyz ├── 4156_44EthenePentane_monB_S66.xyz ├── 4157_45EthynePentane_dim_S66.xyz ├── 4157_45EthynePentane_monA_S66.xyz ├── 4157_45EthynePentane_monB_S66.xyz ├── 4158_46PeptidePentane_dim_S66.xyz ├── 4158_46PeptidePentane_monA_S66.xyz ├── 4158_46PeptidePentane_monB_S66.xyz ├── 4159_47BenzeneBenzeneTS_dim_S66.xyz ├── 4159_47BenzeneBenzeneTS_monA_S66.xyz ├── 4159_47BenzeneBenzeneTS_monB_S66.xyz ├── 415_Phenylalanine_xaw_YMPJ519.xyz ├── 4160_48PyridinePyridineTS_dim_S66.xyz ├── 4160_48PyridinePyridineTS_monA_S66.xyz ├── 4160_48PyridinePyridineTS_monB_S66.xyz ├── 4161_49BenzenePyridineTS_dim_S66.xyz ├── 4161_49BenzenePyridineTS_monA_S66.xyz ├── 4161_49BenzenePyridineTS_monB_S66.xyz ├── 4162_50BenzeneEthyneCHpi_dim_S66.xyz ├── 4162_50BenzeneEthyneCHpi_monA_S66.xyz ├── 4162_50BenzeneEthyneCHpi_monB_S66.xyz ├── 4163_51EthyneEthyneTS_dim_S66.xyz ├── 4163_51EthyneEthyneTS_monA_S66.xyz ├── 4163_51EthyneEthyneTS_monB_S66.xyz ├── 4164_52BenzeneAcOHOHpi_dim_S66.xyz ├── 4164_52BenzeneAcOHOHpi_monA_S66.xyz ├── 4164_52BenzeneAcOHOHpi_monB_S66.xyz ├── 4165_53BenzeneAcNH2NHpi_dim_S66.xyz ├── 4165_53BenzeneAcNH2NHpi_monA_S66.xyz ├── 4165_53BenzeneAcNH2NHpi_monB_S66.xyz ├── 4166_54BenzeneWaterOHpi_dim_S66.xyz ├── 4166_54BenzeneWaterOHpi_monA_S66.xyz ├── 4166_54BenzeneWaterOHpi_monB_S66.xyz ├── 4167_55BenzeneMeOHOHpi_dim_S66.xyz ├── 4167_55BenzeneMeOHOHpi_monA_S66.xyz ├── 4167_55BenzeneMeOHOHpi_monB_S66.xyz ├── 4168_56BenzeneMeNH2NHpi_dim_S66.xyz ├── 4168_56BenzeneMeNH2NHpi_monA_S66.xyz ├── 4168_56BenzeneMeNH2NHpi_monB_S66.xyz ├── 4169_57BenzenePeptideNHpi_dim_S66.xyz ├── 4169_57BenzenePeptideNHpi_monA_S66.xyz ├── 4169_57BenzenePeptideNHpi_monB_S66.xyz ├── 416_Phenylalanine_xax_YMPJ519.xyz ├── 4170_58PyridinePyridineCHN_dim_S66.xyz ├── 4170_58PyridinePyridineCHN_monA_S66.xyz ├── 4170_58PyridinePyridineCHN_monB_S66.xyz ├── 4171_59EthyneWaterCHO_dim_S66.xyz ├── 4171_59EthyneWaterCHO_monA_S66.xyz ├── 4171_59EthyneWaterCHO_monB_S66.xyz ├── 4172_60EthyneAcOHOHpi_dim_S66.xyz ├── 4172_60EthyneAcOHOHpi_monA_S66.xyz ├── 4172_60EthyneAcOHOHpi_monB_S66.xyz ├── 4173_61PentaneAcOH_dim_S66.xyz ├── 4173_61PentaneAcOH_monA_S66.xyz ├── 4173_61PentaneAcOH_monB_S66.xyz ├── 4174_62PentaneAcNH2_dim_S66.xyz ├── 4174_62PentaneAcNH2_monA_S66.xyz ├── 4174_62PentaneAcNH2_monB_S66.xyz ├── 4175_63BenzeneAcOH_dim_S66.xyz ├── 4175_63BenzeneAcOH_monA_S66.xyz ├── 4175_63BenzeneAcOH_monB_S66.xyz ├── 4176_64PeptideEthene_dim_S66.xyz ├── 4176_64PeptideEthene_monA_S66.xyz ├── 4176_64PeptideEthene_monB_S66.xyz ├── 4177_65PyridineEthyne_dim_S66.xyz ├── 4177_65PyridineEthyne_monA_S66.xyz ├── 4177_65PyridineEthyne_monB_S66.xyz ├── 4178_66MeNH2Pyridine_dim_S66.xyz ├── 4178_66MeNH2Pyridine_monA_S66.xyz ├── 4178_66MeNH2Pyridine_monB_S66.xyz ├── 4179_water2Cs_Shields38.xyz ├── 417_Phenylalanine_xay_YMPJ519.xyz ├── 4180_water3UUD_Shields38.xyz ├── 4181_water3UUU_Shields38.xyz ├── 4182_water4S4_Shields38.xyz ├── 4183_water4Ci_Shields38.xyz ├── 4184_water4Py_Shields38.xyz ├── 4185_water5CYC_Shields38.xyz ├── 4186_water5CAA_Shields38.xyz ├── 4187_water5CAB_Shields38.xyz ├── 4188_water5CAC_Shields38.xyz ├── 4189_water5FRA_Shields38.xyz ├── 418_Phenylalanine_xaz_YMPJ519.xyz ├── 4190_water5FRB_Shields38.xyz ├── 4191_water5FRC_Shields38.xyz ├── 4192_water6BAG_Shields38.xyz ├── 4193_water6BK1_Shields38.xyz ├── 4194_water6BK2_Shields38.xyz ├── 4195_water6CA_Shields38.xyz ├── 4196_water6CB1_Shields38.xyz ├── 4197_water6CB2_Shields38.xyz ├── 4198_water6CC_Shields38.xyz ├── 4199_water6PR_Shields38.xyz ├── 419_Phenylalanine_xba_YMPJ519.xyz ├── 41_13ts_4a_BHPERI26.xyz ├── 41_6HF_cyc_CEPX33.xyz ├── 41_Ac-MeOH_HB49.xyz ├── 41_Arginine_xau_YMPJ519.xyz ├── 41_B31_Butanediol65.xyz ├── 41_BrBr_pyr_XB51.xyz ├── 41_CHO2NBr_HNBrBDE18.xyz ├── 41_EA_25_G21EA.xyz ├── 41_F_upper_BH76.xyz ├── 41_Isomer31_Styrene45.xyz ├── 41_Reactant16_EIE22.xyz ├── 41_conf_ci_Melatonin52.xyz ├── 41_f_G21IP.xyz ├── 41_r2_BSR36.xyz ├── 41prod_DIE60.xyz ├── 41react_DIE60.xyz ├── 4200_water7PR3_Shields38.xyz ├── 4201_water7BI2_Shields38.xyz ├── 4202_water7BI1_Shields38.xyz ├── 4203_water7PR1_Shields38.xyz ├── 4204_water7CH3_Shields38.xyz ├── 4205_water7CH2_Shields38.xyz ├── 4206_water7CA2_Shields38.xyz ├── 4207_water7HM1_Shields38.xyz ├── 4208_water7CA1_Shields38.xyz ├── 4209_water7PR2_Shields38.xyz ├── 420_Phenylalanine_xbb_YMPJ519.xyz ├── 4210_water7CH1_Shields38.xyz ├── 4211_water8D2d_Shields38.xyz ├── 4212_water8S4_Shields38.xyz ├── 4213_water9D2dDD_Shields38.xyz ├── 4214_water9S4DA_Shields38.xyz ├── 4215_water10PP1_Shields38.xyz ├── 4216_water10PP2_Shields38.xyz ├── 4217_waterC2v_Shields38.xyz ├── 421_Phenylalanine_xbc_YMPJ519.xyz ├── 422_Phenylalanine_xbd_YMPJ519.xyz ├── 423_Phenylalanine_xbe_YMPJ519.xyz ├── 424_Proline_xab_YMPJ519.xyz ├── 425_Proline_xac_YMPJ519.xyz ├── 426_Proline_xad_YMPJ519.xyz ├── 427_Proline_xae_YMPJ519.xyz ├── 428_Proline_xaf_YMPJ519.xyz ├── 429_Serine_xab_YMPJ519.xyz ├── 42_13ts_5a_BHPERI26.xyz ├── 42_2HF-TS_CEPX33.xyz ├── 42_AcNH2_HB49.xyz ├── 42_Arginine_xav_YMPJ519.xyz ├── 42_B32_Butanediol65.xyz ├── 42_CHO2Nrad_HNBrBDE18.xyz ├── 42_EA_25n_G21EA.xyz ├── 42_H2_BH76.xyz ├── 42_Isomer32_Styrene45.xyz ├── 42_Product16_EIE22.xyz ├── 42_Rxn5_Reactant_WCPT27.xyz ├── 42_conf_ck_Melatonin52.xyz ├── 42_f+_G21IP.xyz ├── 42_r3_BSR36.xyz ├── 42prod_DIE60.xyz ├── 42react_DIE60.xyz ├── 430_Serine_xac_YMPJ519.xyz ├── 431_Serine_xad_YMPJ519.xyz ├── 432_Serine_xae_YMPJ519.xyz ├── 433_Serine_xaf_YMPJ519.xyz ├── 434_Serine_xag_YMPJ519.xyz ├── 435_Serine_xah_YMPJ519.xyz ├── 436_Serine_xai_YMPJ519.xyz ├── 437_Serine_xaj_YMPJ519.xyz ├── 438_Serine_xak_YMPJ519.xyz ├── 439_Serine_xal_YMPJ519.xyz ├── 43_13ts_6a_BHPERI26.xyz ├── 43_3HF-TS_CEPX33.xyz ├── 43_AcNH2AcNH2_HB49.xyz ├── 43_Arginine_xaw_YMPJ519.xyz ├── 43_B33_Butanediol65.xyz ├── 43_EA_8_G21EA.xyz ├── 43_H2C=NBr_HNBrBDE18.xyz ├── 43_H2O_BH76.xyz ├── 43_Isomer33_Styrene45.xyz ├── 43_Reactant17_EIE22.xyz ├── 43_conf_cm_Melatonin52.xyz ├── 43_h_G21IP.xyz ├── 43_r4_BSR36.xyz ├── 43prod_DIE60.xyz ├── 43react_DIE60.xyz ├── 440_Serine_xam_YMPJ519.xyz ├── 441_Serine_xan_YMPJ519.xyz ├── 442_Serine_xao_YMPJ519.xyz ├── 443_Serine_xap_YMPJ519.xyz ├── 444_Serine_xaq_YMPJ519.xyz ├── 445_Serine_xar_YMPJ519.xyz ├── 446_Serine_xas_YMPJ519.xyz ├── 447_Serine_xat_YMPJ519.xyz ├── 448_Serine_xau_YMPJ519.xyz ├── 449_Serine_xav_YMPJ519.xyz ├── 44_13ts_7a_BHPERI26.xyz ├── 44_4HF-TS_CEPX33.xyz ├── 44_AcOH_HB49.xyz ├── 44_Arginine_xax_YMPJ519.xyz ├── 44_B34_Butanediol65.xyz ├── 44_EA_8n_G21EA.xyz ├── 44_H2C=Nrad_HNBrBDE18.xyz ├── 44_H2S_BH76.xyz ├── 44_IP_59_G21IP.xyz ├── 44_Isomer34_Styrene45.xyz ├── 44_Product17_EIE22.xyz ├── 44_Rxn7_Reactant_WCPT27.xyz ├── 44_conf_co_Melatonin52.xyz ├── 44_r5_BSR36.xyz ├── 44prod_DIE60.xyz ├── 44react_DIE60.xyz ├── 450_Serine_xaw_YMPJ519.xyz ├── 451_Serine_xax_YMPJ519.xyz ├── 452_Serine_xay_YMPJ519.xyz ├── 453_Serine_xaz_YMPJ519.xyz ├── 454_Serine_xba_YMPJ519.xyz ├── 455_Threonine_xab_YMPJ519.xyz ├── 456_Threonine_xac_YMPJ519.xyz ├── 457_Threonine_xad_YMPJ519.xyz ├── 458_Threonine_xae_YMPJ519.xyz ├── 459_Threonine_xaf_YMPJ519.xyz ├── 45_13ts_8a_BHPERI26.xyz ├── 45_5HF-TS_CEPX33.xyz ├── 45_AcOHAcOH_HB49.xyz ├── 45_Arginine_xay_YMPJ519.xyz ├── 45_B35_Butanediol65.xyz ├── 45_EA_9_G21EA.xyz ├── 45_IP_60_G21IP.xyz ├── 45_Isomer35_Styrene45.xyz ├── 45_MeCH=NBr_HNBrBDE18.xyz ├── 45_Reactant18_EIE22.xyz ├── 45_Rxn8_Reactant_WCPT27.xyz ├── 45_conf_cq_Melatonin52.xyz ├── 45_hclhts_BH76.xyz ├── 45_r6_BSR36.xyz ├── 45prod_DIE60.xyz ├── 45react_DIE60.xyz ├── 460_Threonine_xag_YMPJ519.xyz ├── 461_Threonine_xah_YMPJ519.xyz ├── 462_Threonine_xai_YMPJ519.xyz ├── 463_Threonine_xaj_YMPJ519.xyz ├── 464_Threonine_xak_YMPJ519.xyz ├── 465_Threonine_xal_YMPJ519.xyz ├── 466_Threonine_xam_YMPJ519.xyz ├── 467_Threonine_xan_YMPJ519.xyz ├── 468_Threonine_xao_YMPJ519.xyz ├── 469_Threonine_xap_YMPJ519.xyz ├── 46_13ts_9a_BHPERI26.xyz ├── 46_6HF-TS_CEPX33.xyz ├── 46_Arginine_xaz_YMPJ519.xyz ├── 46_B36_Butanediol65.xyz ├── 46_EA_9n_G21EA.xyz ├── 46_EtAc_HB49.xyz ├── 46_IP_61_G21IP.xyz ├── 46_Isomer36_Styrene45.xyz ├── 46_MeCH=Nrad_HNBrBDE18.xyz ├── 46_Product18_EIE22.xyz ├── 46_Rxn9_Reactant_WCPT27.xyz ├── 46_conf_cs_Melatonin52.xyz ├── 46_hcl_lower_BH76.xyz ├── 46_r7_BSR36.xyz ├── 46prod_DIE60.xyz ├── 46react_DIE60.xyz ├── 470_Threonine_xaq_YMPJ519.xyz ├── 471_Threonine_xar_YMPJ519.xyz ├── 472_Tryptophane_xab_YMPJ519.xyz ├── 473_Tryptophane_xac_YMPJ519.xyz ├── 474_Tryptophane_xad_YMPJ519.xyz ├── 475_Tryptophane_xae_YMPJ519.xyz ├── 476_Tryptophane_xaf_YMPJ519.xyz ├── 477_Tryptophane_xag_YMPJ519.xyz ├── 478_Tryptophane_xah_YMPJ519.xyz ├── 479_Tryptophane_xai_YMPJ519.xyz ├── 47_1_5-Hexadiene_BHPERI26.xyz ├── 47_Arginine_xba_YMPJ519.xyz ├── 47_B37_Butanediol65.xyz ├── 47_Br_HNBrBDE18.xyz ├── 47_EA_c_G21EA.xyz ├── 47_EtAcEtAc_HB49.xyz ├── 47_HCl_upper_BH76.xyz ├── 47_IP_62_G21IP.xyz ├── 47_Isomer37_Styrene45.xyz ├── 47_Reactant19_EIE22.xyz ├── 47_Rxn1_Product_WCPT27.xyz ├── 47_conf_cu_Melatonin52.xyz ├── 47_r8_BSR36.xyz ├── 47prod_DIE60.xyz ├── 47react_DIE60.xyz ├── 480_Tryptophane_xaj_YMPJ519.xyz ├── 481_Tryptophane_xak_YMPJ519.xyz ├── 482_Tryptophane_xal_YMPJ519.xyz ├── 483_Tryptophane_xam_YMPJ519.xyz ├── 484_Tryptophane_xan_YMPJ519.xyz ├── 485_Tryptophane_xao_YMPJ519.xyz ├── 486_Tryptophane_xap_YMPJ519.xyz ├── 487_Tryptophane_xaq_YMPJ519.xyz ├── 488_Tryptophane_xar_YMPJ519.xyz ├── 489_Tryptophane_xas_YMPJ519.xyz ├── 48_Arginine_xbb_YMPJ519.xyz ├── 48_B38_Butanediol65.xyz ├── 48_EA_c-_G21EA.xyz ├── 48_Formald_HB49.xyz ├── 48_IP_63_G21IP.xyz ├── 48_Isomer38_Styrene45.xyz ├── 48_Product19_EIE22.xyz ├── 48_Rxn2_Product_WCPT27.xyz ├── 48_cis-1_3_5-Hexatriene_BHPERI26.xyz ├── 48_conf_cw_Melatonin52.xyz ├── 48_hcn_BH76.xyz ├── 48_r9_BSR36.xyz ├── 48prod_DIE60.xyz ├── 48react_DIE60.xyz ├── 490_Tryptophane_xat_YMPJ519.xyz ├── 491_Tryptophane_xau_YMPJ519.xyz ├── 492_Tryptophane_xav_YMPJ519.xyz ├── 493_Tryptophane_xaw_YMPJ519.xyz ├── 494_Tryptophane_xax_YMPJ519.xyz ├── 495_Tryptophane_xay_YMPJ519.xyz ├── 496_Tryptophane_xaz_YMPJ519.xyz ├── 497_Tryptophane_xba_YMPJ519.xyz ├── 498_Tyrosine_xab_YMPJ519.xyz ├── 499_Tyrosine_xac_YMPJ519.xyz ├── 49_Arginine_xbc_YMPJ519.xyz ├── 49_B39_Butanediol65.xyz ├── 49_Cis-triscyclopropacyclohexane_BHPERI26.xyz ├── 49_EA_cl_G21EA.xyz ├── 49_FormaldFormald_HB49.xyz ├── 49_IP_64_G21IP.xyz ├── 49_Isomer39_Styrene45.xyz ├── 49_Reactant20_EIE22.xyz ├── 49_Rxn3_Product_WCPT27.xyz ├── 49_conf_cy_Melatonin52.xyz ├── 49_hcnts_BH76.xyz ├── 49prod_DIE60.xyz ├── 49react_DIE60.xyz ├── 4prod1_CR20.xyz ├── 4prod2_CR20.xyz ├── 4prod_DIE60.xyz ├── 4react_CR20.xyz ├── 4react_CRBH20.xyz ├── 4react_DIE60.xyz ├── 4ts_CRBH20.xyz ├── 5.10.0-1_SW49.xyz ├── 5.6.4-1_SW49.xyz ├── 5.6.4-2_SW49.xyz ├── 5.6.4-3_SW49.xyz ├── 5.6.4-4_SW49.xyz ├── 5.6.4-5_SW49.xyz ├── 5.6.4-6_SW49.xyz ├── 5.6.4-7_SW49.xyz ├── 5.6.4-8_SW49.xyz ├── 5.7.3-1_SW49.xyz ├── 5.7.3-2_SW49.xyz ├── 5.9.1-1_SW49.xyz ├── 500_Tyrosine_xad_YMPJ519.xyz ├── 501_Tyrosine_xae_YMPJ519.xyz ├── 502_Tyrosine_xaf_YMPJ519.xyz ├── 503_Tyrosine_xag_YMPJ519.xyz ├── 504_Tyrosine_xah_YMPJ519.xyz ├── 505_Tyrosine_xai_YMPJ519.xyz ├── 506_Tyrosine_xaj_YMPJ519.xyz ├── 507_Tyrosine_xak_YMPJ519.xyz ├── 508_Tyrosine_xal_YMPJ519.xyz ├── 509_Tyrosine_xam_YMPJ519.xyz ├── 50_Arginine_xbd_YMPJ519.xyz ├── 50_B40_Butanediol65.xyz ├── 50_Cyclobutene_BHPERI26.xyz ├── 50_EA_cl-_G21EA.xyz ├── 50_Guand_HB49.xyz ├── 50_IP_65_G21IP.xyz ├── 50_Isomer40_Styrene45.xyz ├── 50_Product20_EIE22.xyz ├── 50_Rxn4_Product_WCPT27.xyz ├── 50_conf_da_Melatonin52.xyz ├── 50_hco_BH76.xyz ├── 50prod_DIE60.xyz ├── 50react_DIE60.xyz ├── 510_Tyrosine_xan_YMPJ519.xyz ├── 511_Tyrosine_xao_YMPJ519.xyz ├── 512_Tyrosine_xap_YMPJ519.xyz ├── 513_Tyrosine_xaq_YMPJ519.xyz ├── 514_Tyrosine_xar_YMPJ519.xyz ├── 515_Valine_xab_YMPJ519.xyz ├── 516_Valine_xac_YMPJ519.xyz ├── 517_Valine_xad_YMPJ519.xyz ├── 518_Valine_xae_YMPJ519.xyz ├── 519_Valine_xaf_YMPJ519.xyz ├── 51_Arginine_xbe_YMPJ519.xyz ├── 51_B41_Butanediol65.xyz ├── 51_EA_f_G21EA.xyz ├── 51_Ethylene_BHPERI26.xyz ├── 51_GuandFormald_HB49.xyz ├── 51_IP_66_G21IP.xyz ├── 51_Isomer41_Styrene45.xyz ├── 51_Reactant21_EIE22.xyz ├── 51_Rxn5_Product_WCPT27.xyz ├── 51_conf_dc_Melatonin52.xyz ├── 51_hcots_BH76.xyz ├── 51prod_DIE60.xyz ├── 51react_DIE60.xyz ├── 520_Valine_xag_YMPJ519.xyz ├── 521_Valine_xah_YMPJ519.xyz ├── 522_Valine_xai_YMPJ519.xyz ├── 523_Valine_xaj_YMPJ519.xyz ├── 524_Valine_xak_YMPJ519.xyz ├── 525_Valine_xal_YMPJ519.xyz ├── 526_Valine_xam_YMPJ519.xyz ├── 527_Valine_xan_YMPJ519.xyz ├── 528_Valine_xao_YMPJ519.xyz ├── 529_Valine_xap_YMPJ519.xyz ├── 52_Arginine_xbf_YMPJ519.xyz ├── 52_B42_Butanediol65.xyz ├── 52_EA_f-_G21EA.xyz ├── 52_GuandH2O_HB49.xyz ├── 52_IP_67_G21IP.xyz ├── 52_Isomer42_Styrene45.xyz ├── 52_Product21_EIE22.xyz ├── 52_Rxn6_Product_WCPT27.xyz ├── 52_conf_de_Melatonin52.xyz ├── 52_hf2ts_BH76.xyz ├── 52_ortho-xylylene_BHPERI26.xyz ├── 52prod_DIE60.xyz ├── 52react_DIE60.xyz ├── 53_Arginine_xbg_YMPJ519.xyz ├── 53_B43_Butanediol65.xyz ├── 53_EA_o_G21EA.xyz ├── 53_GuandMeNH2_HB49.xyz ├── 53_IP_68_G21IP.xyz ├── 53_Isomer43_Styrene45.xyz ├── 53_Reactant22_EIE22.xyz ├── 53_Rxn7_Product_WCPT27.xyz ├── 53_TS1_BHPERI26.xyz ├── 53_conf_dg_Melatonin52.xyz ├── 53_hfch3ts_BH76.xyz ├── 53prod_DIE60.xyz ├── 53react_DIE60.xyz ├── 54_Arginine_xbh_YMPJ519.xyz ├── 54_B44_Butanediol65.xyz ├── 54_EA_o-_G21EA.xyz ├── 54_GuandMeOH_HB49.xyz ├── 54_IP_70_G21IP.xyz ├── 54_Isomer44_Styrene45.xyz ├── 54_Product22_EIE22.xyz ├── 54_Rxn8_Product_WCPT27.xyz ├── 54_TS11_BHPERI26.xyz ├── 54_conf_di_Melatonin52.xyz ├── 54_hfhts_BH76.xyz ├── 54prod_DIE60.xyz ├── 54react_DIE60.xyz ├── 55_Arginine_xbi_YMPJ519.xyz ├── 55_B45_Butanediol65.xyz ├── 55_EA_p_G21EA.xyz ├── 55_H2OMeNH2_HB49.xyz ├── 55_IP_71_G21IP.xyz ├── 55_Isomer45_Styrene45.xyz ├── 55_Rxn9_Product_WCPT27.xyz ├── 55_TS2_BHPERI26.xyz ├── 55_conf_dk_Melatonin52.xyz ├── 55_hf_lower_BH76.xyz ├── 55prod_DIE60.xyz ├── 55react_DIE60.xyz ├── 56_Arginine_xbj_YMPJ519.xyz ├── 56_B46_Butanediol65.xyz ├── 56_EA_p-_G21EA.xyz ├── 56_H2OMeOH_HB49.xyz ├── 56_HF_upper_BH76.xyz ├── 56_IP_72_G21IP.xyz ├── 56_TS3_BHPERI26.xyz ├── 56_Water_WCPT27.xyz ├── 56_conf_dl_Melatonin52.xyz ├── 56prod_DIE60.xyz ├── 56react_DIE60.xyz ├── 57_Arginine_xbk_YMPJ519.xyz ├── 57_B47_Butanediol65.xyz ├── 57_EA_s_G21EA.xyz ├── 57_H2OPeptide_HB49.xyz ├── 57_IP_73_G21IP.xyz ├── 57_TS4_BHPERI26.xyz ├── 57_conf_dn_Melatonin52.xyz ├── 57_h_lower_BH76.xyz ├── 57prod_DIE60.xyz ├── 57react_DIE60.xyz ├── 58_Arginine_xbl_YMPJ519.xyz ├── 58_B48_Butanediol65.xyz ├── 58_EA_s-_G21EA.xyz ├── 58_IP_74_G21IP.xyz ├── 58_Imd_HB49.xyz ├── 58_TS5_BHPERI26.xyz ├── 58_conf_dp_Melatonin52.xyz ├── 58_hn2_BH76.xyz ├── 58prod_DIE60.xyz ├── 58react_DIE60.xyz ├── 59_Arginine_xbm_YMPJ519.xyz ├── 59_B49_Butanediol65.xyz ├── 59_EA_si_G21EA.xyz ├── 59_IP_75_G21IP.xyz ├── 59_ImdFormald_HB49.xyz ├── 59_TS6_BHPERI26.xyz ├── 59_conf_dr_Melatonin52.xyz ├── 59_hn2ts_BH76.xyz ├── 59prod_DIE60.xyz ├── 59react_DIE60.xyz ├── 5prod1_CR20.xyz ├── 5prod2_CR20.xyz ├── 5prod_DIE60.xyz ├── 5react_CR20.xyz ├── 5react_CRBH20.xyz ├── 5react_DIE60.xyz ├── 5ts_CRBH20.xyz ├── 6.12.0-1_SW49.xyz ├── 6.6.6-1_SW49.xyz ├── 6.6.6-2_SW49.xyz ├── 6.7.5-1_SW49.xyz ├── 6.7.5-2_SW49.xyz ├── 6.7.5-3_SW49.xyz ├── 6.7.5-4_SW49.xyz ├── 6.7.5-5_SW49.xyz ├── 6.7.5-6_SW49.xyz ├── 6.8.4-1_SW49.xyz ├── 6.8.4-2_SW49.xyz ├── 6.8.4-3_SW49.xyz ├── 6.8.4-4_SW49.xyz ├── 6.8.4-5_SW49.xyz ├── 6.8.4-6_SW49.xyz ├── 6.8.4-7_SW49.xyz ├── 6.8.4-8_SW49.xyz ├── 6.9.3-1_SW49.xyz ├── 60_Arginine_xbn_YMPJ519.xyz ├── 60_B50_Butanediol65.xyz ├── 60_EA_si-_G21EA.xyz ├── 60_IP_76_G21IP.xyz ├── 60_ImdH2O_HB49.xyz ├── 60_TS7_BHPERI26.xyz ├── 60_conf_dt_Melatonin52.xyz ├── 60_hnc_BH76.xyz ├── 60prod_DIE60.xyz ├── 60react_DIE60.xyz ├── 61_Arginine_xbo_YMPJ519.xyz ├── 61_B51_Butanediol65.xyz ├── 61_IP_77_G21IP.xyz ├── 61_ImdMeNH2_HB49.xyz ├── 61_TS8_BHPERI26.xyz ├── 61_conf_dv_Melatonin52.xyz ├── 61_hoch3fcomp1_BH76.xyz ├── 62_Arginine_xbp_YMPJ519.xyz ├── 62_B52_Butanediol65.xyz ├── 62_BrBr_XB51.xyz ├── 62_IP_78_G21IP.xyz ├── 62_ImdMeOH_HB49.xyz ├── 62_TS9_BHPERI26.xyz ├── 62_conf_dw_Melatonin52.xyz ├── 62_hoch3fcomp2_BH76.xyz ├── 63_Arginine_xbq_YMPJ519.xyz ├── 63_B53_Butanediol65.xyz ├── 63_IP_79_G21IP.xyz ├── 63_MeNH2_HB49.xyz ├── 63_hoch3fts_BH76.xyz ├── 64_Arginine_xbr_YMPJ519.xyz ├── 64_B54_Butanediol65.xyz ├── 64_FBr_XB51.xyz ├── 64_HS_BH76.xyz ├── 64_IP_80_G21IP.xyz ├── 64_MeNH2H2O_HB49.xyz ├── 65_Arginine_xbs_YMPJ519.xyz ├── 65_B55_Butanediol65.xyz ├── 65_FCl_XB51.xyz ├── 65_H_upper_BH76.xyz ├── 65_IP_n65_G21IP.xyz ├── 65_MeNH2MeNH2_HB49.xyz ├── 66_Arginine_xbt_YMPJ519.xyz ├── 66_B56_Butanediol65.xyz ├── 66_MeNH2MeOH_HB49.xyz ├── 66_li_G21IP.xyz ├── 66_n2_BH76.xyz ├── 67_Arginine_xbu_YMPJ519.xyz ├── 67_B57_Butanediol65.xyz ├── 67_MeNH2Peptide_HB49.xyz ├── 67_li+_G21IP.xyz ├── 67_n2o_BH76.xyz ├── 68_Arginine_xbv_YMPJ519.xyz ├── 68_B58_Butanediol65.xyz ├── 68_MeNH3_HB49.xyz ├── 68_NBS_XB51.xyz ├── 68_mg_G21IP.xyz ├── 68_n2ohts_BH76.xyz ├── 69_Arginine_xbw_YMPJ519.xyz ├── 69_B59_Butanediol65.xyz ├── 69_MeNH3Formald_HB49.xyz ├── 69_NH_BH76.xyz ├── 69_mg+_G21IP.xyz ├── 6prod1_CR20.xyz ├── 6prod2_CR20.xyz ├── 6prod_DIE60.xyz ├── 6react_CR20.xyz ├── 6react_CRBH20.xyz ├── 6react_DIE60.xyz ├── 6ts_CRBH20.xyz ├── 70_Arginine_xbx_YMPJ519.xyz ├── 70_B60_Butanediol65.xyz ├── 70_MeNH3H2O_HB49.xyz ├── 70_NH2_BH76.xyz ├── 70_PhBr_XB51.xyz ├── 70_n_G21IP.xyz ├── 71_Arginine_xby_YMPJ519.xyz ├── 71_B61_Butanediol65.xyz ├── 71_MeNH3MeNH2_HB49.xyz ├── 71_NH3_BH76.xyz ├── 71_n+_G21IP.xyz ├── 72_Arginine_xbz_YMPJ519.xyz ├── 72_B62_Butanediol65.xyz ├── 72_FCCH_XB51.xyz ├── 72_MeNH3MeOH_HB49.xyz ├── 72_O_BH76.xyz ├── 72_na_G21IP.xyz ├── 73_Arginine_xca_YMPJ519.xyz ├── 73_B63_Butanediol65.xyz ├── 73_FMe_XB51.xyz ├── 73_MeOH_HB49.xyz ├── 73_na+_G21IP.xyz ├── 73_oh-_BH76.xyz ├── 74_Arginine_xcb_YMPJ519.xyz ├── 74_B64_Butanediol65.xyz ├── 74_MeOHH2O_HB49.xyz ├── 74_o_G21IP.xyz ├── 74_oh_lower_BH76.xyz ├── 75_Arginine_xcc_YMPJ519.xyz ├── 75_B65_Butanediol65.xyz ├── 75_MeOHMeNH2_HB49.xyz ├── 75_NCH_XB51.xyz ├── 75_OH_upper_BH76.xyz ├── 75_o+_G21IP.xyz ├── 76_Arginine_xcd_YMPJ519.xyz ├── 76_MeOHMeOH_HB49.xyz ├── 76_NH3_XB51.xyz ├── 76_PH2_BH76.xyz ├── 76_p_G21IP.xyz ├── 77_Arginine_xce_YMPJ519.xyz ├── 77_MeOHPeptide_HB49.xyz ├── 77_OCH2_XB51.xyz ├── 77_PH3_BH76.xyz ├── 77_p+_G21IP.xyz ├── 78_Arginine_xcf_YMPJ519.xyz ├── 78_OPH3_XB51.xyz ├── 78_Peptide_HB49.xyz ├── 78_RKT01_BH76.xyz ├── 78_s_G21IP.xyz ├── 79_Arginine_xcg_YMPJ519.xyz ├── 79_PCH_XB51.xyz ├── 79_PeptideH2O_HB49.xyz ├── 79_RKT02_BH76.xyz ├── 79_s+_G21IP.xyz ├── 7prod1_CR20.xyz ├── 7prod2_CR20.xyz ├── 7prod_DIE60.xyz ├── 7react_CR20.xyz ├── 7react_CRBH20.xyz ├── 7react_DIE60.xyz ├── 7ts_CRBH20.xyz ├── 80_Arginine_xch_YMPJ519.xyz ├── 80_PeptideMeNH2_HB49.xyz ├── 80_RKT03_BH76.xyz ├── 80_si_G21IP.xyz ├── 81_Ammoniadimer_dim_S22.xyz ├── 81_Ammoniadimer_monA_S22.xyz ├── 81_Ammoniadimer_monB_S22.xyz ├── 81_Arginine_xci_YMPJ519.xyz ├── 81_PeptideMeOH_HB49.xyz ├── 81_RKT04_BH76.xyz ├── 81_pyr_XB51.xyz ├── 81_si+_G21IP.xyz ├── 82_Arginine_xcj_YMPJ519.xyz ├── 82_RKT06_BH76.xyz ├── 82_Waterdimer_dim_S22.xyz ├── 82_Waterdimer_monA_S22.xyz ├── 82_Waterdimer_monB_S22.xyz ├── 83_Asparagine_xab_YMPJ519.xyz ├── 83_BenzeneMethanecomplex_dim_S22.xyz ├── 83_BenzeneMethanecomplex_monA_S22.xyz ├── 83_BenzeneMethanecomplex_monB_S22.xyz ├── 83_RKT07_BH76.xyz ├── 84_Asparagine_xac_YMPJ519.xyz ├── 84_Formicaciddimer_dim_S22.xyz ├── 84_Formicaciddimer_monA_S22.xyz ├── 84_Formicaciddimer_monB_S22.xyz ├── 84_RKT08_BH76.xyz ├── 85_Asparagine_xad_YMPJ519.xyz ├── 85_Formamidedimer_dim_S22.xyz ├── 85_Formamidedimer_monA_S22.xyz ├── 85_Formamidedimer_monB_S22.xyz ├── 85_RKT09_BH76.xyz ├── 86_Asparagine_xae_YMPJ519.xyz ├── 86_RKT10_BH76.xyz ├── 86_Uracildimerhbonded_dim_S22.xyz ├── 86_Uracildimerhbonded_monA_S22.xyz ├── 86_Uracildimerhbonded_monB_S22.xyz ├── 87_2pyridoxine2aminopyridinecomplex_dim_S22.xyz ├── 87_2pyridoxine2aminopyridinecomplex_monA_S22.xyz ├── 87_2pyridoxine2aminopyridinecomplex_monB_S22.xyz ├── 87_Asparagine_xaf_YMPJ519.xyz ├── 87_RKT11_BH76.xyz ├── 88_AdeninethymineWatsonCrickcomplex_dim_S22.xyz ├── 88_AdeninethymineWatsonCrickcomplex_monA_S22.xyz ├── 88_AdeninethymineWatsonCrickcomplex_monB_S22.xyz ├── 88_Asparagine_xag_YMPJ519.xyz ├── 88_RKT12_BH76.xyz ├── 89_Asparagine_xah_YMPJ519.xyz ├── 89_Methanedimer_dim_S22.xyz ├── 89_Methanedimer_monA_S22.xyz ├── 89_Methanedimer_monB_S22.xyz ├── 89_RKT14_BH76.xyz ├── 8prod1_CR20.xyz ├── 8prod2_CR20.xyz ├── 8prod_DIE60.xyz ├── 8react_CR20.xyz ├── 8react_CRBH20.xyz ├── 8react_DIE60.xyz ├── 8ts_CRBH20.xyz ├── 90_Asparagine_xai_YMPJ519.xyz ├── 90_Ethenedimer_dim_S22.xyz ├── 90_Ethenedimer_monA_S22.xyz ├── 90_Ethenedimer_monB_S22.xyz ├── 90_RKT16_BH76.xyz ├── 91_Asparagine_xaj_YMPJ519.xyz ├── 91_Benzenedimerparalleldisplaced_dim_S22.xyz ├── 91_Benzenedimerparalleldisplaced_monA_S22.xyz ├── 91_Benzenedimerparalleldisplaced_monB_S22.xyz ├── 91_RKT17_BH76.xyz ├── 92_Asparagine_xak_YMPJ519.xyz ├── 92_Pyrazinedimer_dim_S22.xyz ├── 92_Pyrazinedimer_monA_S22.xyz ├── 92_Pyrazinedimer_monB_S22.xyz ├── 92_RKT18_BH76.xyz ├── 93_Asparagine_xal_YMPJ519.xyz ├── 93_RKT19_BH76.xyz ├── 93_Uracildimerstack_dim_S22.xyz ├── 93_Uracildimerstack_monA_S22.xyz ├── 93_Uracildimerstack_monB_S22.xyz ├── 94_Asparagine_xam_YMPJ519.xyz ├── 94_Indolebenzenecomplexstack_dim_S22.xyz ├── 94_Indolebenzenecomplexstack_monA_S22.xyz ├── 94_Indolebenzenecomplexstack_monB_S22.xyz ├── 94_RKT20_BH76.xyz ├── 95_Adeninethyminecomplexstack_dim_S22.xyz ├── 95_Adeninethyminecomplexstack_monA_S22.xyz ├── 95_Adeninethyminecomplexstack_monB_S22.xyz ├── 95_Aspartic-acid_xab_YMPJ519.xyz ├── 95_RKT21_BH76.xyz ├── 96_Aspartic-acid_xac_YMPJ519.xyz ├── 96_Etheneethynecomplex_dim_S22.xyz ├── 96_Etheneethynecomplex_monA_S22.xyz ├── 96_Etheneethynecomplex_monB_S22.xyz ├── 96_RKT22_BH76.xyz ├── 97_Aspartic-acid_xad_YMPJ519.xyz ├── 97_Benzenewatercomplex_dim_S22.xyz ├── 97_Benzenewatercomplex_monA_S22.xyz ├── 97_Benzenewatercomplex_monB_S22.xyz ├── 98_Aspartic-acid_xae_YMPJ519.xyz ├── 98_Benzeneammoniacomplex_dim_S22.xyz ├── 98_Benzeneammoniacomplex_monA_S22.xyz ├── 98_Benzeneammoniacomplex_monB_S22.xyz ├── 99_Aspartic-acid_xaf_YMPJ519.xyz ├── 99_BenzeneHCNcomplex_dim_S22.xyz ├── 99_BenzeneHCNcomplex_monA_S22.xyz ├── 99_BenzeneHCNcomplex_monB_S22.xyz ├── 9prod1_CR20.xyz ├── 9prod2_CR20.xyz ├── 9prod_DIE60.xyz ├── 9react_CR20.xyz ├── 9react_CRBH20.xyz ├── 9react_DIE60.xyz ├── 9ts_CRBH20.xyz └── h2o_SW49.xyz ├── dev_guide.ipynb ├── extra ├── SCF.ipynb ├── Untitled.ipynb └── postHF.ipynb ├── geom ├── water_dimer.mol ├── water_dimer.qc ├── water_dimer.xyz └── water_dimer.zmat ├── images ├── TeH2_HI.jpg └── water_dimer.jpg └── user_guide.ipynb /data/104_alcl_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 2.1410142700 5 | -------------------------------------------------------------------------------- /data/105_al_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/107_alf_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 1.6630504700 5 | -------------------------------------------------------------------------------- /data/109_alh_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.6499707000 5 | -------------------------------------------------------------------------------- /data/111_b2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | B 0.0000000000 0.0000000000 1.5875530000 5 | -------------------------------------------------------------------------------- /data/113_b_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/114_be2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | Be 0.0000000000 0.0000000000 2.5013187800 5 | -------------------------------------------------------------------------------- /data/116_be_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/119_bf_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | B 0.0000000000 0.0000000000 1.2675000000 5 | -------------------------------------------------------------------------------- /data/11_008_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 1.5776600000 2.6500500000 2.2030100000 4 | -------------------------------------------------------------------------------- /data/11_Ar-Ar_dim_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 1.8750000000 0.0000000000 0.0000000000 4 | Ar -1.8750000000 0.0000000000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/11_Ar-Ar_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 1.8750000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_Ar-Ar_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar -1.8750000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_Benzene_Ne_monB_BzDC215.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 4.3500000000 4 | -------------------------------------------------------------------------------- /data/11_Br2_XB18.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Br 0.0000000000 0.0000000000 1.1482040000 4 | Br 0.0000000000 0.0000000000 -1.1482040000 5 | -------------------------------------------------------------------------------- /data/11_C+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_C-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 4 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_Cl-_ClF_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -2.1719431932 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_ClF-A_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 2.8335260000 4 | F 0.0000000000 0.0000000000 4.5108550000 5 | -------------------------------------------------------------------------------- /data/11_F-_NH3_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -0.2051159400 1.1919457400 -0.6962901300 4 | -------------------------------------------------------------------------------- /data/11_H2O1Cl_mon2_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.3510425400 0.0352943600 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_H2O1F_mon2_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -1.2363886900 0.0122385800 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_H_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_HeHe_2p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/11_HeHe_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | He 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/11_He_RG10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/11_Isomer1_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.3612280000 -0.0004170000 -1.9884570000 4 | -------------------------------------------------------------------------------- /data/11_Li+_H2O_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | Li -0.4090149000 -1.9140381600 0.0812915200 4 | -------------------------------------------------------------------------------- /data/121_bh_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.2332560900 5 | -------------------------------------------------------------------------------- /data/123_bn3pi_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | N 0.0000000000 0.0000000000 1.3302000000 5 | -------------------------------------------------------------------------------- /data/124_bn_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | N 0.0000000000 0.0000000000 1.2830000000 5 | -------------------------------------------------------------------------------- /data/125_c2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | C 0.0000000000 0.0000000000 1.2400000000 5 | -------------------------------------------------------------------------------- /data/12_12_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 -0.4873402899 4 | H 0.0000000000 0.0000000000 0.4873402899 5 | -------------------------------------------------------------------------------- /data/12_Ar-HF_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 3.4258932400 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_Ar-HF_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 -0.0469946800 0.0000000000 4 | H 0.0000000000 0.8858918200 0.0000000000 5 | -------------------------------------------------------------------------------- /data/12_Br-_ClF_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -2.2674841976 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_C_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_C_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_ClF-B_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.1553950000 2.8992140000 0.0000000000 4 | F -0.4049510000 4.4775790000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/12_F-_H2O_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -1.2363890000 0.0122390000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_H2O2Cl_mon3_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.0905684100 1.6484783100 0.1442412700 4 | -------------------------------------------------------------------------------- /data/12_H2O2F_mon3_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -0.0017892700 1.1165189900 0.0017644800 4 | -------------------------------------------------------------------------------- /data/12_HF_TA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 0.9191530737 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/12_HeNe_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/12_He_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/12_Isomer2_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.3684650000 0.0037200000 -2.0279370000 4 | -------------------------------------------------------------------------------- /data/12_Na+_H2O_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | Na -0.6213477800 -0.8364914000 -0.1039225200 4 | -------------------------------------------------------------------------------- /data/12_Ne_RG10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/133_c_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/136_cf_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 1.2747532300 5 | -------------------------------------------------------------------------------- /data/13_Ar_RG10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/13_C3-He_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 0.0000000000 0.0000000000 3.2148372000 4 | -------------------------------------------------------------------------------- /data/13_CN_HB49.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | C 0.0003657590 0.8644662682 0.0000000000 4 | N 0.2206062410 2.0237597318 0.0000000000 5 | -------------------------------------------------------------------------------- /data/13_Cl-_BrF_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -2.2799236505 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/13_Cl2+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 1.9009417400 5 | -------------------------------------------------------------------------------- /data/13_Cl2-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 2.6070823700 5 | -------------------------------------------------------------------------------- /data/13_EA_11_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 2 3 | N 0.0000000000 0.0000000000 0.0703445093 4 | H 0.0000000000 0.0000000000 -0.9775037332 5 | -------------------------------------------------------------------------------- /data/13_F-_HF_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -2.3991064300 1.1111967800 0.0146545800 4 | -------------------------------------------------------------------------------- /data/13_H2O3Cl_mon4_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.6204008100 0.0002218700 -0.0000445900 4 | -------------------------------------------------------------------------------- /data/13_H2O3F_mon4_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -0.0003051600 -0.0002053900 -1.4122651000 4 | -------------------------------------------------------------------------------- /data/13_HeAr_2p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/13_HeAr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/13_Isomer3_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.0311170000 0.0568710000 -1.9444810000 4 | -------------------------------------------------------------------------------- /data/13_K+_H2O_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | K -0.5225579200 -0.6958070600 -0.0876240200 4 | -------------------------------------------------------------------------------- /data/13_Li_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Li 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/14_137_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | S 0.0000000000 0.0000000000 -0.6748723359 4 | H 0.0000000000 0.0000000000 0.6748723359 5 | -------------------------------------------------------------------------------- /data/14_148_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 1.5375100000 -0.0133800000 4.6330600000 4 | -------------------------------------------------------------------------------- /data/14_Be_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/14_Br-_BrF_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -2.3807333810 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/14_Cl-_NH3_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.0526998000 1.4342121900 -1.1479970700 4 | -------------------------------------------------------------------------------- /data/14_Cl2_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 2.0078290800 5 | -------------------------------------------------------------------------------- /data/14_Cl2_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 2.0078290800 5 | -------------------------------------------------------------------------------- /data/14_EA_11n_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | N 0.0000000000 0.0000000000 0.0698389621 4 | H 0.0000000000 0.0000000000 -0.9704786748 5 | -------------------------------------------------------------------------------- /data/14_H2-CO_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 0.3833200900 4 | H 0.0000000000 0.0000000000 -0.3833200900 5 | -------------------------------------------------------------------------------- /data/14_H2-CO_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | O 0.0000000000 0.0000000000 4.6775361500 4 | C 0.0000000000 0.0000000000 3.5451551300 5 | -------------------------------------------------------------------------------- /data/14_H2O4Cl_mon5_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.8353265900 0.1868021500 -0.0665525600 4 | -------------------------------------------------------------------------------- /data/14_H2O4F_mon5_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -0.6242868400 -0.3392199700 0.0144616400 4 | -------------------------------------------------------------------------------- /data/14_HeKr_2p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/14_HeKr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/14_Isomer4_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.7497550000 -0.3632910000 -2.0354410000 4 | -------------------------------------------------------------------------------- /data/14_Kr_RG10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/14_Li+_C6H6_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | Li 0.1326492400 0.2483527500 1.2935624000 4 | -------------------------------------------------------------------------------- /data/150_ch_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.1202683700 5 | -------------------------------------------------------------------------------- /data/153_cl2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | Cl 0.0000000000 0.0000000000 1.9965761200 5 | -------------------------------------------------------------------------------- /data/156_cl_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/157_clf_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 1.6318233300 5 | -------------------------------------------------------------------------------- /data/158_clo_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.5748546800 5 | -------------------------------------------------------------------------------- /data/15_14_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 -0.4614871088 4 | H 0.0000000000 0.0000000000 0.4614871088 5 | -------------------------------------------------------------------------------- /data/15_B_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/15_CO+_TA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.1180623359 5 | -------------------------------------------------------------------------------- /data/15_CO_HB49.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | C 0.0000000000 0.0000000000 -1.1263000000 4 | O 0.0000000000 0.0000000000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/15_Cl+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 3 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/15_Cl-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/15_Cl-_H2O_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.3510430000 0.0352940000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/15_ClF-E_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 3.3401380000 4 | Cl 0.0000000000 0.0000000000 5.0139520000 5 | -------------------------------------------------------------------------------- /data/15_H2-H2_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 1.3100480100 4 | H 0.0000000000 0.0000000000 2.0766860700 5 | -------------------------------------------------------------------------------- /data/15_H2O5Cl_mon6_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0887024700 -1.8122923600 -0.0600910800 4 | -------------------------------------------------------------------------------- /data/15_H2O5F_mon6_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 0.2453770000 -1.2866629600 -0.5742381700 4 | -------------------------------------------------------------------------------- /data/15_Isomer5_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.8646110000 -0.2774100000 -1.9753340000 4 | -------------------------------------------------------------------------------- /data/15_Na+_C6H6_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | Na 0.1467623500 0.2861755100 1.8136571200 4 | -------------------------------------------------------------------------------- /data/15_NeNe_2p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/15_NeNe_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ne 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/161_cn_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | N 0.0000000000 0.0000000000 1.1718200000 5 | -------------------------------------------------------------------------------- /data/163_co_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.1314000000 5 | -------------------------------------------------------------------------------- /data/165_cs_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 1.5415329200 5 | -------------------------------------------------------------------------------- /data/169_f2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 1.4129000000 5 | -------------------------------------------------------------------------------- /data/16_Benzene_Ar_monB_BzDC215.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 4.5500000000 4 | -------------------------------------------------------------------------------- /data/16_C_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/16_Cl-_HF_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -5.2176584800 1.0335412000 0.0166542500 4 | -------------------------------------------------------------------------------- /data/16_Cl_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/16_Cl_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/16_H2O6Cl_mon7_HW6Cl.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.0033554700 1.7840504900 0.0096315700 4 | -------------------------------------------------------------------------------- /data/16_H2O6F_mon7_HW6F.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F -0.0005778400 1.3405734500 -0.0064116400 4 | -------------------------------------------------------------------------------- /data/16_HF-A_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 2.0441120000 4 | F 0.0000000000 0.0000000000 2.9644740000 5 | -------------------------------------------------------------------------------- /data/16_Isomer6_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 2.0186660000 -0.1385030000 -1.9342400000 4 | -------------------------------------------------------------------------------- /data/16_K+_C6H6_monA_CHB6.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 1 3 | K 0.1547143200 0.3121548200 2.1734667100 4 | -------------------------------------------------------------------------------- /data/16_NeAr_2p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_2p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_2p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/16_NeAr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/172_f_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/179_h2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.7418915600 5 | -------------------------------------------------------------------------------- /data/17_187_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.0053800000 -2.4284500000 -0.8238900000 4 | -------------------------------------------------------------------------------- /data/17_Cl-_H2S_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.3856574400 2.7607350700 0.0415202500 4 | -------------------------------------------------------------------------------- /data/17_Cl-_SF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -2.0558908676 -0.0595688067 0.0000000000 4 | -------------------------------------------------------------------------------- /data/17_ClBr_XB18.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 -1.4473770000 4 | Br 0.0000000000 0.0000000000 0.7030120000 5 | -------------------------------------------------------------------------------- /data/17_EA_13_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | O 0.0000000000 0.0000000000 0.4842353798 4 | H 0.0000000000 0.0000000000 -0.4842353798 5 | -------------------------------------------------------------------------------- /data/17_H2-HF_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.3833200900 0.0000000000 0.0000000000 4 | H -0.3833200900 0.0000000000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/17_H2-HF_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 1.9732526500 4 | F 0.0000000000 0.0000000000 2.9061391800 5 | -------------------------------------------------------------------------------- /data/17_HF-B_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 1.8849130000 -0.4836410000 0.0000000000 4 | F 2.5374510000 -1.1287460000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/17_H_Platonic24.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/17_Isomer7_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.7984770000 -0.2361330000 -1.9165620000 4 | -------------------------------------------------------------------------------- /data/17_N_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/17_NeKr_2p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.5000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_2p6_RG10.xyz: 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Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_3p9_RG10.xyz: 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Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p2_RG10.xyz: 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Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p5_RG10.xyz: 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Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/17_NeKr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/17_O2+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.1099875200 5 | -------------------------------------------------------------------------------- /data/17_O2-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.3384252200 5 | -------------------------------------------------------------------------------- /data/183_hcl_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.2756042300 5 | -------------------------------------------------------------------------------- /data/189_h_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/18_202_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.0629600000 -0.0380300000 2.8605800000 4 | -------------------------------------------------------------------------------- /data/18_ArAr_2p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p0_RG10.xyz: 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Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/18_ArAr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Ar 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/18_Br-_SF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -2.2087208049 -0.0781373829 0.0000000000 4 | -------------------------------------------------------------------------------- /data/18_C_Platonic24.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/18_Cl-_HCl_monA_AHB21.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -1.0843247000 -0.3773749700 0.8015474700 4 | -------------------------------------------------------------------------------- /data/18_EA_13n_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.4873268075 4 | H 0.0000000000 0.0000000000 -0.4873272277 5 | -------------------------------------------------------------------------------- /data/18_HF-C_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.2345360000 1.6728720000 0.0000000000 4 | F -0.0384940000 2.5492240000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/18_Isomer8_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.5631280000 -0.2828830000 -2.2916170000 4 | -------------------------------------------------------------------------------- /data/18_O2_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.2013157600 5 | -------------------------------------------------------------------------------- /data/18_O2_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.2013157600 5 | -------------------------------------------------------------------------------- /data/18_OH_TA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9699626180 5 | -------------------------------------------------------------------------------- /data/18_O_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/190_hf_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9157690000 5 | -------------------------------------------------------------------------------- /data/19_212_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 2.5528400000 0.1579900000 -1.2258700000 4 | -------------------------------------------------------------------------------- /data/19_22_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 -0.6414756898 4 | H 0.0000000000 0.0000000000 0.6414756898 5 | -------------------------------------------------------------------------------- /data/19_ArKr_2p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 2.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.3000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.4000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.5000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.6000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.7000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.8000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_4p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.0000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.1000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.2000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.3000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.4000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.5000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.6000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.7000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.8000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_5p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 5.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.0000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.1000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.2000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.3000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.4000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.5000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.6000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.7000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.8000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_6p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 6.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.0000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.1000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.2000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.3000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.4000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.5000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.6000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.7000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.8000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_7p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 7.9000000000 5 | -------------------------------------------------------------------------------- /data/19_ArKr_8p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 8.0000000000 5 | -------------------------------------------------------------------------------- /data/19_Cl-_SeF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -2.1140937526 -0.0557507204 0.0000000000 4 | -------------------------------------------------------------------------------- /data/19_EA_14_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 3 3 | Si 0.0000000000 0.0000000000 0.7829903472 4 | H 0.0000000000 0.0000000000 -0.7829903472 5 | -------------------------------------------------------------------------------- /data/19_F_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/19_H2_Platonic24.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 0.3714110000 4 | H 0.0000000000 0.0000000000 -0.3714110000 5 | -------------------------------------------------------------------------------- /data/19_HF-D_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.1586960000 -2.3904320000 0.0000000000 4 | F 0.6045740000 -1.5891760000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/19_He-H2_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.3833190300 0.0000000000 4 | H 0.0000000000 -0.3833190300 0.0000000000 5 | -------------------------------------------------------------------------------- /data/19_He-H2_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 0.0000000000 3.3867343900 0.0000000000 4 | -------------------------------------------------------------------------------- /data/19_Isomer9_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.8939580000 -0.0786350000 -2.0464670000 4 | -------------------------------------------------------------------------------- /data/19_O+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 4 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/19_O-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/201_hs_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.3425732100 5 | -------------------------------------------------------------------------------- /data/204_n2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | N 0.0000000000 0.0000000000 1.1003000000 5 | -------------------------------------------------------------------------------- /data/209_n_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_Ar-methane_1p0_monA_A21x12.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000003 0.0000000000 1.8391959558 4 | -------------------------------------------------------------------------------- /data/20_Br-_SeF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -2.2531550746 -0.0716210862 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_EA_14n_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | Si 0.0000000000 0.0000000000 0.7671268155 4 | H 0.0000000000 0.0000000000 -0.7671268155 5 | -------------------------------------------------------------------------------- /data/20_HF-E_monB_CT20.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 3.6831190000 4 | H 0.0000000000 0.0000000000 4.6000640000 5 | -------------------------------------------------------------------------------- /data/20_He-He_dim_NC15.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | He 1.4816961900 0.0000000000 0.0000000000 4 | He -1.4816961900 0.0000000000 0.0000000000 5 | -------------------------------------------------------------------------------- /data/20_He-He_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 1.4816961900 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_He-He_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He -1.4816961900 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_Isomer10_mon11_FmH2O10.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 1.5051340000 -1.5305230000 -1.1077000000 4 | -------------------------------------------------------------------------------- /data/20_KrKr_3p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.0000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.1000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.2000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p3_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.3000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p4_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.4000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p5_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.5000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p6_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.6000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p7_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.7000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p8_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.8000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_3p9_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 3.9000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_4p0_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.0000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_4p1_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.1000000000 5 | -------------------------------------------------------------------------------- /data/20_KrKr_4p2_RG10.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Kr 0.0000000000 0.0000000000 0.0000000000 4 | Kr 0.0000000000 0.0000000000 4.2000000000 5 | -------------------------------------------------------------------------------- /data/20_Ne_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_O_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/20_O_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/213_nh_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.0371921000 5 | -------------------------------------------------------------------------------- /data/215_no_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.1528000000 5 | -------------------------------------------------------------------------------- /data/216_o2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.2078000000 5 | -------------------------------------------------------------------------------- /data/219_o_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/21_Ar-ethene_1p0_monB_A21x12.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 1.9492347741 4 | -------------------------------------------------------------------------------- /data/21_He-LiH_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | He 0.0000000000 0.0000000000 2.1006373400 4 | -------------------------------------------------------------------------------- /data/21_Na_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Na 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/21_OH+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 3 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.0265790400 5 | -------------------------------------------------------------------------------- /data/21_OH-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9620431700 5 | -------------------------------------------------------------------------------- /data/221_of_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | F 0.0000000000 0.0000000000 1.3530021200 5 | -------------------------------------------------------------------------------- /data/222_oh_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9706601900 5 | -------------------------------------------------------------------------------- /data/225_p2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | P 0.0000000000 0.0000000000 1.9019498400 5 | -------------------------------------------------------------------------------- /data/227_p_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/22_227_monB_IL16.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 2.7948200000 -0.0881400000 -0.7299100000 4 | -------------------------------------------------------------------------------- /data/22_30_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | O 0.0000000000 0.0000000000 -0.5628051608 4 | C 0.0000000000 0.0000000000 0.5628051608 5 | -------------------------------------------------------------------------------- /data/22_Mg_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Mg 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/22_OH_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9688981900 5 | -------------------------------------------------------------------------------- /data/22_OH_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 0.9688981900 5 | -------------------------------------------------------------------------------- /data/232_s2_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 1.8968845900 5 | -------------------------------------------------------------------------------- /data/236_s_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/238_si_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/23_34_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | N 0.0000000000 0.0000000000 -0.5454290879 4 | N 0.0000000000 0.0000000000 0.5454290879 5 | -------------------------------------------------------------------------------- /data/23_Al_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/23_Cl-_S=CF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.4248113478 3.2754486925 0.0000000000 4 | -------------------------------------------------------------------------------- /data/23_FBr_XB18.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 -1.4031340000 4 | Br 0.0000000000 0.0000000000 0.3608060000 5 | -------------------------------------------------------------------------------- /data/23_P+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/23_P-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/240_sif_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | Si 0.0000000000 0.0000000000 1.6077297600 5 | -------------------------------------------------------------------------------- /data/243_sih_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | Si 0.0000000000 0.0000000000 1.5221418800 5 | -------------------------------------------------------------------------------- /data/244_sio_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.5170406700 5 | -------------------------------------------------------------------------------- /data/247_so_W4-11.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | O 0.0000000000 0.0000000000 1.4862145500 5 | -------------------------------------------------------------------------------- /data/24_37_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.6045268416 4 | O 0.0000000000 0.0000000000 -0.6045268416 5 | -------------------------------------------------------------------------------- /data/24_Br-_S=CF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -0.4687992409 3.4196811168 0.0000000000 4 | -------------------------------------------------------------------------------- /data/24_Ne-HF_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne 0.0000000000 3.2110472600 0.0000000000 4 | -------------------------------------------------------------------------------- /data/24_P_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/24_P_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/24_Si_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/25_43_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | P 0.0000000000 0.0000000000 0.9492825501 4 | P 0.0000000000 0.0000000000 -0.9492825501 5 | -------------------------------------------------------------------------------- /data/25_Cl-_Se=CF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl -0.3594688480 3.4276361682 0.0000000000 4 | -------------------------------------------------------------------------------- /data/25_HCL_HB49.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.0078095030 4 | H 0.0000000000 0.0000000000 1.2836904970 5 | -------------------------------------------------------------------------------- /data/25_Ne-Ne_monA_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne 1.5500000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/25_Ne-Ne_monB_NC15.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ne -1.5500000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/25_P_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/26_44_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.9617544008 4 | S 0.0000000000 0.0000000000 -0.9617544008 5 | -------------------------------------------------------------------------------- /data/26_Br-_Se=CF2_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br -0.3917232238 3.5856949204 0.0000000000 4 | -------------------------------------------------------------------------------- /data/26_S_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/26_cl-_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/27_45_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 1.0211659462 4 | Cl 0.0000000000 0.0000000000 -1.0211659462 5 | -------------------------------------------------------------------------------- /data/27_Cl_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/27_PH+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 2 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.4225800000 5 | -------------------------------------------------------------------------------- /data/27_PH-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 2 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.4357607400 5 | -------------------------------------------------------------------------------- /data/28_48_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | C 0.0000000000 0.0000000000 -0.7685388181 4 | S 0.0000000000 0.0000000000 0.7685388181 5 | -------------------------------------------------------------------------------- /data/28_Ar_AE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/28_PH_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.4220145900 5 | -------------------------------------------------------------------------------- /data/28_PH_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.4220145900 5 | -------------------------------------------------------------------------------- /data/29_51_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 -0.8287458748 4 | F 0.0000000000 0.0000000000 0.8287458748 5 | -------------------------------------------------------------------------------- /data/29_Cl-_S=PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0000000000 -0.0000501167 -3.7029238205 4 | -------------------------------------------------------------------------------- /data/29_S2+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 1.8201884300 5 | -------------------------------------------------------------------------------- /data/29_S2-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 2.0117406100 5 | -------------------------------------------------------------------------------- /data/29_clf_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 -1.0659851570 4 | Cl 0.0000000000 0.0000000000 0.5643463282 5 | -------------------------------------------------------------------------------- /data/30_Br-_S=PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br 0.0000000000 -0.0000051669 -3.8875431486 4 | -------------------------------------------------------------------------------- /data/30_HBr_XB18.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 -1.3795320000 4 | Br 0.0000000000 0.0000000000 0.0394150000 5 | -------------------------------------------------------------------------------- /data/30_HF_HB49.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 -0.8714670000 4 | F 0.0000000000 0.0000000000 0.0462347000 5 | -------------------------------------------------------------------------------- /data/30_S2_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 1.8925942600 5 | -------------------------------------------------------------------------------- /data/30_S2_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | S 0.0000000000 0.0000000000 1.8925942600 5 | -------------------------------------------------------------------------------- /data/30_cl_lower_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/31_Cl-_Se=PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0000000000 -0.0000084297 -3.6889513499 4 | -------------------------------------------------------------------------------- /data/31_Cl_upper_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/31_S+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 4 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/31_S-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/31_al_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/32_Br-_Se=PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br 0.0000000000 -0.0000076238 -3.8692539248 4 | -------------------------------------------------------------------------------- /data/32_S_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/32_S_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/32_al+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 1 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/32_al_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Al 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/32_co_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | O 0.0000000000 0.0000000000 0.4841183005 4 | C 0.0000000000 0.0000000000 -0.6454903617 5 | -------------------------------------------------------------------------------- /data/33_SH+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 1 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.3612639100 5 | -------------------------------------------------------------------------------- /data/33_SH-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.3434696400 5 | -------------------------------------------------------------------------------- /data/33_b_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/33_be+_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 2 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/33_f-_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/34_SH_EA13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.3402022900 5 | -------------------------------------------------------------------------------- /data/34_SH_IP13.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | H 0.0000000000 0.0000000000 1.3402022900 5 | -------------------------------------------------------------------------------- /data/34_b+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 1 3 | B 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/34_br_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Br 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/34_f2_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | F 0.0000000000 0.0000000000 0.6976037335 4 | F 0.0000000000 0.0000000000 -0.6976037335 5 | -------------------------------------------------------------------------------- /data/35_Cl-_PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 2.2242961205 -0.0634470641 0.0000000000 4 | -------------------------------------------------------------------------------- /data/35_Si+_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 1 2 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/35_Si-_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 4 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/35_be_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/35_cl_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/36_Br-_PF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br 2.4621387168 -0.0922842629 0.0000000000 4 | -------------------------------------------------------------------------------- /data/36_HF_CEPX33.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 -0.8313900000 4 | F 0.0000000000 0.0000000000 0.0923770000 5 | -------------------------------------------------------------------------------- /data/36_Si_EA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/36_Si_IP13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/36_be+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 2 3 | Be 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/36_f_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/37_Cl-_AsF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 2.2058648373 -0.0705941428 0.0000000000 4 | -------------------------------------------------------------------------------- /data/37_OH_HB49.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | H 0.0000000000 0.0000000000 -0.9070724374 4 | O 0.0000000000 0.0000000000 0.0571317242 5 | -------------------------------------------------------------------------------- /data/37_c_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/37_li_TA13.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Li 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/38_Br-_AsF3_monA_Bauza30.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Br 2.4002452702 -0.1008171595 0.0000000000 4 | -------------------------------------------------------------------------------- /data/38_c+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 2 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/3976_20Armethane_monB_A24.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 1.0539517200 4 | -------------------------------------------------------------------------------- /data/3977_21Arethene_monA_A24.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Ar 0.0000000000 0.0000000000 1.6082926100 4 | -------------------------------------------------------------------------------- /data/39_cl_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/40_cl+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 3 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/40_f_lower_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/41_F_upper_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/41_f_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/42_H2_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | H 0.0000000000 0.0000000000 0.3709384078 4 | H 0.0000000000 0.0000000000 -0.3709384078 5 | -------------------------------------------------------------------------------- /data/42_f+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 3 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/43_EA_8_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 3 3 | C 0.0000000000 0.0000000000 0.0884880537 4 | H 0.0000000000 0.0000000000 -1.0544394045 5 | -------------------------------------------------------------------------------- /data/43_h_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/44_EA_8n_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | C 0.0000000000 0.0000000000 0.5614244971 4 | H 0.0000000000 0.0000000000 -0.5614244971 5 | -------------------------------------------------------------------------------- /data/47_Br_HNBrBDE18.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Br 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/47_EA_c_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/48_EA_c-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 4 3 | C 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/49_EA_cl_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/50_EA_cl-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | Cl 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/51_EA_f_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/52_EA_f-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 1 3 | F 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/53_EA_o_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/54_EA_o-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 2 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/55_EA_p_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/56_EA_p-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/57_EA_s_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/57_h_lower_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/58_EA_s-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 2 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/59_EA_si_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/60_EA_si-_G21EA.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | -1 4 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/62_BrBr_XB51.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Br 0.0000000000 0.0000000000 1.1379300000 4 | Br 0.0000000000 0.0000000000 -1.1379300000 5 | -------------------------------------------------------------------------------- /data/64_FBr_XB51.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Br 0.0000000000 0.0000000000 0.3593570000 4 | F 0.0000000000 0.0000000000 -1.3974990000 5 | -------------------------------------------------------------------------------- /data/64_HS_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 2 3 | S 0.0000000000 0.0000000000 0.0788352333 4 | H 0.0000000000 0.0000000000 -1.2613679668 5 | -------------------------------------------------------------------------------- /data/65_FCl_XB51.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | Cl 0.0000000000 0.0000000000 0.5629020000 4 | F 0.0000000000 0.0000000000 -1.0632600000 5 | -------------------------------------------------------------------------------- /data/65_H_upper_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | H 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/66_li_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Li 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/66_n2_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 1 3 | N 0.0000000000 0.0000000000 0.5485556803 4 | N 0.0000000000 0.0000000000 -0.5485556803 5 | -------------------------------------------------------------------------------- /data/67_li+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 1 3 | Li 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/68_mg_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 1 3 | Mg 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/69_NH_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 0 3 3 | N 0.0000000000 0.0000000000 0.1295912655 4 | H 0.0000000000 0.0000000000 -0.9071420336 5 | -------------------------------------------------------------------------------- /data/69_mg+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 2 3 | Mg 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/70_n_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/71_n+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 3 3 | N 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/72_O_BH76.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/72_na_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 2 3 | Na 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/73_na+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 1 3 | Na 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/73_oh-_BH76.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | -1 1 3 | O 0.0000000000 0.0000000000 0.1068937966 4 | H 0.0000000000 0.0000000000 -0.8551503727 5 | -------------------------------------------------------------------------------- /data/74_o_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/75_o+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 4 3 | O 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/76_p_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 4 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/77_p+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 3 3 | P 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/78_s_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/79_s+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 4 3 | S 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/80_si_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | 0 3 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /data/81_si+_G21IP.xyz: -------------------------------------------------------------------------------- 1 | 1 2 | +1 2 3 | Si 0.0000000000 0.0000000000 0.0000000000 4 | -------------------------------------------------------------------------------- /images/TeH2_HI.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pyscf/PySCF_Tutorial/ce8ed4c49f6e97fc5e5aed4341fff43fd796bc88/images/TeH2_HI.jpg --------------------------------------------------------------------------------