# By number and scaling factor "01_0.90": 01_Water-Water_0.90.xyz "01_0.95": 01_Water-Water_0.95.xyz "01_1.00": 01_Water-Water_1.00.xyz "01_1.05": 01_Water-Water_1.05.xyz "01_1.10": 01_Water-Water_1.10.xyz "01_1.25": 01_Water-Water_1.25.xyz "01_1.50": 01_Water-Water_1.50.xyz "01_2.00": 01_Water-Water_2.00.xyz "02_0.90": 02_Water-MeOH_0.90.xyz "02_0.95": 02_Water-MeOH_0.95.xyz "02_1.00": 02_Water-MeOH_1.00.xyz "02_1.05": 02_Water-MeOH_1.05.xyz "02_1.10": 02_Water-MeOH_1.10.xyz "02_1.25": 02_Water-MeOH_1.25.xyz "02_1.50": 02_Water-MeOH_1.50.xyz "02_2.00": 02_Water-MeOH_2.00.xyz "03_0.90": 03_Water-MeNH2_0.90.xyz "03_0.95": 03_Water-MeNH2_0.95.xyz "03_1.00": 03_Water-MeNH2_1.00.xyz "03_1.05": 03_Water-MeNH2_1.05.xyz "03_1.10": 03_Water-MeNH2_1.10.xyz "03_1.25": 03_Water-MeNH2_1.25.xyz "03_1.50": 03_Water-MeNH2_1.50.xyz "03_2.00": 03_Water-MeNH2_2.00.xyz "04_0.90": 04_Water-Peptide_0.90.xyz "04_0.95": 04_Water-Peptide_0.95.xyz "04_1.00": 04_Water-Peptide_1.00.xyz "04_1.05": 04_Water-Peptide_1.05.xyz "04_1.10": 04_Water-Peptide_1.10.xyz "04_1.25": 04_Water-Peptide_1.25.xyz "04_1.50": 04_Water-Peptide_1.50.xyz "04_2.00": 04_Water-Peptide_2.00.xyz "05_0.90": 05_MeOH-MeOH_0.90.xyz "05_0.95": 05_MeOH-MeOH_0.95.xyz "05_1.00": 05_MeOH-MeOH_1.00.xyz "05_1.05": 05_MeOH-MeOH_1.05.xyz "05_1.10": 05_MeOH-MeOH_1.10.xyz "05_1.25": 05_MeOH-MeOH_1.25.xyz "05_1.50": 05_MeOH-MeOH_1.50.xyz "05_2.00": 05_MeOH-MeOH_2.00.xyz "06_0.90": 06_MeOH-MeNH2_0.90.xyz "06_0.95": 06_MeOH-MeNH2_0.95.xyz "06_1.00": 06_MeOH-MeNH2_1.00.xyz "06_1.05": 06_MeOH-MeNH2_1.05.xyz "06_1.10": 06_MeOH-MeNH2_1.10.xyz "06_1.25": 06_MeOH-MeNH2_1.25.xyz "06_1.50": 06_MeOH-MeNH2_1.50.xyz "06_2.00": 06_MeOH-MeNH2_2.00.xyz "07_0.90": 07_MeOH-Peptide_0.90.xyz "07_0.95": 07_MeOH-Peptide_0.95.xyz "07_1.00": 07_MeOH-Peptide_1.00.xyz "07_1.05": 07_MeOH-Peptide_1.05.xyz "07_1.10": 07_MeOH-Peptide_1.10.xyz "07_1.25": 07_MeOH-Peptide_1.25.xyz "07_1.50": 07_MeOH-Peptide_1.50.xyz "07_2.00": 07_MeOH-Peptide_2.00.xyz "08_0.90": 08_MeOH-Water_0.90.xyz "08_0.95": 08_MeOH-Water_0.95.xyz "08_1.00": 08_MeOH-Water_1.00.xyz "08_1.05": 08_MeOH-Water_1.05.xyz "08_1.10": 08_MeOH-Water_1.10.xyz "08_1.25": 08_MeOH-Water_1.25.xyz "08_1.50": 08_MeOH-Water_1.50.xyz "08_2.00": 08_MeOH-Water_2.00.xyz "09_0.90": 09_MeNH2-MeOH_0.90.xyz "09_0.95": 09_MeNH2-MeOH_0.95.xyz "09_1.00": 09_MeNH2-MeOH_1.00.xyz "09_1.05": 09_MeNH2-MeOH_1.05.xyz "09_1.10": 09_MeNH2-MeOH_1.10.xyz "09_1.25": 09_MeNH2-MeOH_1.25.xyz "09_1.50": 09_MeNH2-MeOH_1.50.xyz "09_2.00": 09_MeNH2-MeOH_2.00.xyz "10_0.90": 10_MeNH2-MeNH2_0.90.xyz "10_0.95": 10_MeNH2-MeNH2_0.95.xyz "10_1.00": 10_MeNH2-MeNH2_1.00.xyz "10_1.05": 10_MeNH2-MeNH2_1.05.xyz "10_1.10": 10_MeNH2-MeNH2_1.10.xyz "10_1.25": 10_MeNH2-MeNH2_1.25.xyz "10_1.50": 10_MeNH2-MeNH2_1.50.xyz "10_2.00": 10_MeNH2-MeNH2_2.00.xyz "11_0.90": 11_MeNH2-Peptide_0.90.xyz "11_0.95": 11_MeNH2-Peptide_0.95.xyz "11_1.00": 11_MeNH2-Peptide_1.00.xyz "11_1.05": 11_MeNH2-Peptide_1.05.xyz "11_1.10": 11_MeNH2-Peptide_1.10.xyz "11_1.25": 11_MeNH2-Peptide_1.25.xyz "11_1.50": 11_MeNH2-Peptide_1.50.xyz "11_2.00": 11_MeNH2-Peptide_2.00.xyz "12_0.90": 12_MeNH2-Water_0.90.xyz "12_0.95": 12_MeNH2-Water_0.95.xyz "12_1.00": 12_MeNH2-Water_1.00.xyz "12_1.05": 12_MeNH2-Water_1.05.xyz "12_1.10": 12_MeNH2-Water_1.10.xyz "12_1.25": 12_MeNH2-Water_1.25.xyz "12_1.50": 12_MeNH2-Water_1.50.xyz "12_2.00": 12_MeNH2-Water_2.00.xyz "13_0.90": 13_Peptide-MeOH_0.90.xyz "13_0.95": 13_Peptide-MeOH_0.95.xyz "13_1.00": 13_Peptide-MeOH_1.00.xyz "13_1.05": 13_Peptide-MeOH_1.05.xyz "13_1.10": 13_Peptide-MeOH_1.10.xyz "13_1.25": 13_Peptide-MeOH_1.25.xyz "13_1.50": 13_Peptide-MeOH_1.50.xyz "13_2.00": 13_Peptide-MeOH_2.00.xyz "14_0.90": 14_Peptide-MeNH2_0.90.xyz "14_0.95": 14_Peptide-MeNH2_0.95.xyz "14_1.00": 14_Peptide-MeNH2_1.00.xyz "14_1.05": 14_Peptide-MeNH2_1.05.xyz "14_1.10": 14_Peptide-MeNH2_1.10.xyz "14_1.25": 14_Peptide-MeNH2_1.25.xyz "14_1.50": 14_Peptide-MeNH2_1.50.xyz "14_2.00": 14_Peptide-MeNH2_2.00.xyz "15_0.90": 15_Peptide-Peptide_0.90.xyz "15_0.95": 15_Peptide-Peptide_0.95.xyz "15_1.00": 15_Peptide-Peptide_1.00.xyz "15_1.05": 15_Peptide-Peptide_1.05.xyz "15_1.10": 15_Peptide-Peptide_1.10.xyz "15_1.25": 15_Peptide-Peptide_1.25.xyz "15_1.50": 15_Peptide-Peptide_1.50.xyz "15_2.00": 15_Peptide-Peptide_2.00.xyz "16_0.90": 16_Peptide-Water_0.90.xyz "16_0.95": 16_Peptide-Water_0.95.xyz "16_1.00": 16_Peptide-Water_1.00.xyz "16_1.05": 16_Peptide-Water_1.05.xyz "16_1.10": 16_Peptide-Water_1.10.xyz "16_1.25": 16_Peptide-Water_1.25.xyz "16_1.50": 16_Peptide-Water_1.50.xyz "16_2.00": 16_Peptide-Water_2.00.xyz "17_0.90": 17_Uracil-Uracil_BP_0.90.xyz "17_0.95": 17_Uracil-Uracil_BP_0.95.xyz "17_1.00": 17_Uracil-Uracil_BP_1.00.xyz "17_1.05": 17_Uracil-Uracil_BP_1.05.xyz "17_1.10": 17_Uracil-Uracil_BP_1.10.xyz "17_1.25": 17_Uracil-Uracil_BP_1.25.xyz "17_1.50": 17_Uracil-Uracil_BP_1.50.xyz "17_2.00": 17_Uracil-Uracil_BP_2.00.xyz "18_0.90": 18_Water-Pyridine_0.90.xyz "18_0.95": 18_Water-Pyridine_0.95.xyz "18_1.00": 18_Water-Pyridine_1.00.xyz "18_1.05": 18_Water-Pyridine_1.05.xyz "18_1.10": 18_Water-Pyridine_1.10.xyz "18_1.25": 18_Water-Pyridine_1.25.xyz "18_1.50": 18_Water-Pyridine_1.50.xyz "18_2.00": 18_Water-Pyridine_2.00.xyz "19_0.90": 19_MeOH-Pyridine_0.90.xyz "19_0.95": 19_MeOH-Pyridine_0.95.xyz "19_1.00": 19_MeOH-Pyridine_1.00.xyz "19_1.05": 19_MeOH-Pyridine_1.05.xyz "19_1.10": 19_MeOH-Pyridine_1.10.xyz "19_1.25": 19_MeOH-Pyridine_1.25.xyz "19_1.50": 19_MeOH-Pyridine_1.50.xyz "19_2.00": 19_MeOH-Pyridine_2.00.xyz "20_0.90": 20_AcOH-AcOH_0.90.xyz "20_0.95": 20_AcOH-AcOH_0.95.xyz "20_1.00": 20_AcOH-AcOH_1.00.xyz "20_1.05": 20_AcOH-AcOH_1.05.xyz "20_1.10": 20_AcOH-AcOH_1.10.xyz "20_1.25": 20_AcOH-AcOH_1.25.xyz "20_1.50": 20_AcOH-AcOH_1.50.xyz "20_2.00": 20_AcOH-AcOH_2.00.xyz "21_0.90": 21_AcNH2-AcNH2_0.90.xyz "21_0.95": 21_AcNH2-AcNH2_0.95.xyz "21_1.00": 21_AcNH2-AcNH2_1.00.xyz "21_1.05": 21_AcNH2-AcNH2_1.05.xyz "21_1.10": 21_AcNH2-AcNH2_1.10.xyz "21_1.25": 21_AcNH2-AcNH2_1.25.xyz "21_1.50": 21_AcNH2-AcNH2_1.50.xyz "21_2.00": 21_AcNH2-AcNH2_2.00.xyz "22_0.90": 22_AcOH-Uracil_0.90.xyz "22_0.95": 22_AcOH-Uracil_0.95.xyz "22_1.00": 22_AcOH-Uracil_1.00.xyz "22_1.05": 22_AcOH-Uracil_1.05.xyz "22_1.10": 22_AcOH-Uracil_1.10.xyz "22_1.25": 22_AcOH-Uracil_1.25.xyz "22_1.50": 22_AcOH-Uracil_1.50.xyz "22_2.00": 22_AcOH-Uracil_2.00.xyz "23_0.90": 23_AcNH2-Uracil_0.90.xyz "23_0.95": 23_AcNH2-Uracil_0.95.xyz "23_1.00": 23_AcNH2-Uracil_1.00.xyz "23_1.05": 23_AcNH2-Uracil_1.05.xyz "23_1.10": 23_AcNH2-Uracil_1.10.xyz "23_1.25": 23_AcNH2-Uracil_1.25.xyz "23_1.50": 23_AcNH2-Uracil_1.50.xyz "23_2.00": 23_AcNH2-Uracil_2.00.xyz "24_0.90": 24_Benzene-Benzene_pi-pi_0.90.xyz "24_0.95": 24_Benzene-Benzene_pi-pi_0.95.xyz "24_1.00": 24_Benzene-Benzene_pi-pi_1.00.xyz "24_1.05": 24_Benzene-Benzene_pi-pi_1.05.xyz "24_1.10": 24_Benzene-Benzene_pi-pi_1.10.xyz "24_1.25": 24_Benzene-Benzene_pi-pi_1.25.xyz "24_1.50": 24_Benzene-Benzene_pi-pi_1.50.xyz "24_2.00": 24_Benzene-Benzene_pi-pi_2.00.xyz "25_0.90": 25_Pyridine-Pyridine_pi-pi_0.90.xyz "25_0.95": 25_Pyridine-Pyridine_pi-pi_0.95.xyz "25_1.00": 25_Pyridine-Pyridine_pi-pi_1.00.xyz "25_1.05": 25_Pyridine-Pyridine_pi-pi_1.05.xyz "25_1.10": 25_Pyridine-Pyridine_pi-pi_1.10.xyz "25_1.25": 25_Pyridine-Pyridine_pi-pi_1.25.xyz "25_1.50": 25_Pyridine-Pyridine_pi-pi_1.50.xyz "25_2.00": 25_Pyridine-Pyridine_pi-pi_2.00.xyz "26_0.90": 26_Uracil-Uracil_pi-pi_0.90.xyz "26_0.95": 26_Uracil-Uracil_pi-pi_0.95.xyz "26_1.00": 26_Uracil-Uracil_pi-pi_1.00.xyz "26_1.05": 26_Uracil-Uracil_pi-pi_1.05.xyz "26_1.10": 26_Uracil-Uracil_pi-pi_1.10.xyz "26_1.25": 26_Uracil-Uracil_pi-pi_1.25.xyz "26_1.50": 26_Uracil-Uracil_pi-pi_1.50.xyz "26_2.00": 26_Uracil-Uracil_pi-pi_2.00.xyz "27_0.90": 27_Benzene-Pyridine_pi-pi_0.90.xyz "27_0.95": 27_Benzene-Pyridine_pi-pi_0.95.xyz "27_1.00": 27_Benzene-Pyridine_pi-pi_1.00.xyz "27_1.05": 27_Benzene-Pyridine_pi-pi_1.05.xyz "27_1.10": 27_Benzene-Pyridine_pi-pi_1.10.xyz "27_1.25": 27_Benzene-Pyridine_pi-pi_1.25.xyz "27_1.50": 27_Benzene-Pyridine_pi-pi_1.50.xyz "27_2.00": 27_Benzene-Pyridine_pi-pi_2.00.xyz "28_0.90": 28_Benzene-Uracil_pi-pi_0.90.xyz "28_0.95": 28_Benzene-Uracil_pi-pi_0.95.xyz "28_1.00": 28_Benzene-Uracil_pi-pi_1.00.xyz "28_1.05": 28_Benzene-Uracil_pi-pi_1.05.xyz "28_1.10": 28_Benzene-Uracil_pi-pi_1.10.xyz "28_1.25": 28_Benzene-Uracil_pi-pi_1.25.xyz "28_1.50": 28_Benzene-Uracil_pi-pi_1.50.xyz "28_2.00": 28_Benzene-Uracil_pi-pi_2.00.xyz "29_0.90": 29_Pyridine-Uracil_pi-pi_0.90.xyz "29_0.95": 29_Pyridine-Uracil_pi-pi_0.95.xyz "29_1.00": 29_Pyridine-Uracil_pi-pi_1.00.xyz "29_1.05": 29_Pyridine-Uracil_pi-pi_1.05.xyz "29_1.10": 29_Pyridine-Uracil_pi-pi_1.10.xyz "29_1.25": 29_Pyridine-Uracil_pi-pi_1.25.xyz "29_1.50": 29_Pyridine-Uracil_pi-pi_1.50.xyz "29_2.00": 29_Pyridine-Uracil_pi-pi_2.00.xyz "30_0.90": 30_Benzene-Ethene_0.90.xyz "30_0.95": 30_Benzene-Ethene_0.95.xyz "30_1.00": 30_Benzene-Ethene_1.00.xyz "30_1.05": 30_Benzene-Ethene_1.05.xyz "30_1.10": 30_Benzene-Ethene_1.10.xyz "30_1.25": 30_Benzene-Ethene_1.25.xyz "30_1.50": 30_Benzene-Ethene_1.50.xyz "30_2.00": 30_Benzene-Ethene_2.00.xyz "31_0.90": 31_Uracil-Ethene_0.90.xyz "31_0.95": 31_Uracil-Ethene_0.95.xyz "31_1.00": 31_Uracil-Ethene_1.00.xyz "31_1.05": 31_Uracil-Ethene_1.05.xyz "31_1.10": 31_Uracil-Ethene_1.10.xyz "31_1.25": 31_Uracil-Ethene_1.25.xyz "31_1.50": 31_Uracil-Ethene_1.50.xyz "31_2.00": 31_Uracil-Ethene_2.00.xyz "32_0.90": 32_Uracil-Ethyne_0.90.xyz "32_0.95": 32_Uracil-Ethyne_0.95.xyz "32_1.00": 32_Uracil-Ethyne_1.00.xyz "32_1.05": 32_Uracil-Ethyne_1.05.xyz "32_1.10": 32_Uracil-Ethyne_1.10.xyz "32_1.25": 32_Uracil-Ethyne_1.25.xyz "32_1.50": 32_Uracil-Ethyne_1.50.xyz "32_2.00": 32_Uracil-Ethyne_2.00.xyz "33_0.90": 33_Pyridine-Ethene_0.90.xyz "33_0.95": 33_Pyridine-Ethene_0.95.xyz "33_1.00": 33_Pyridine-Ethene_1.00.xyz "33_1.05": 33_Pyridine-Ethene_1.05.xyz "33_1.10": 33_Pyridine-Ethene_1.10.xyz "33_1.25": 33_Pyridine-Ethene_1.25.xyz "33_1.50": 33_Pyridine-Ethene_1.50.xyz "33_2.00": 33_Pyridine-Ethene_2.00.xyz "34_0.90": 34_Pentane-Pentane_0.90.xyz "34_0.95": 34_Pentane-Pentane_0.95.xyz "34_1.00": 34_Pentane-Pentane_1.00.xyz "34_1.05": 34_Pentane-Pentane_1.05.xyz "34_1.10": 34_Pentane-Pentane_1.10.xyz "34_1.25": 34_Pentane-Pentane_1.25.xyz "34_1.50": 34_Pentane-Pentane_1.50.xyz "34_2.00": 34_Pentane-Pentane_2.00.xyz "35_0.90": 35_Neopentane-Pentane_0.90.xyz "35_0.95": 35_Neopentane-Pentane_0.95.xyz "35_1.00": 35_Neopentane-Pentane_1.00.xyz "35_1.05": 35_Neopentane-Pentane_1.05.xyz "35_1.10": 35_Neopentane-Pentane_1.10.xyz "35_1.25": 35_Neopentane-Pentane_1.25.xyz "35_1.50": 35_Neopentane-Pentane_1.50.xyz "35_2.00": 35_Neopentane-Pentane_2.00.xyz "36_0.90": 36_Neopentane-Neopentane_0.90.xyz "36_0.95": 36_Neopentane-Neopentane_0.95.xyz "36_1.00": 36_Neopentane-Neopentane_1.00.xyz "36_1.05": 36_Neopentane-Neopentane_1.05.xyz "36_1.10": 36_Neopentane-Neopentane_1.10.xyz "36_1.25": 36_Neopentane-Neopentane_1.25.xyz "36_1.50": 36_Neopentane-Neopentane_1.50.xyz "36_2.00": 36_Neopentane-Neopentane_2.00.xyz "37_0.90": 37_Cyclopentane-Neopentane_0.90.xyz "37_0.95": 37_Cyclopentane-Neopentane_0.95.xyz "37_1.00": 37_Cyclopentane-Neopentane_1.00.xyz "37_1.05": 37_Cyclopentane-Neopentane_1.05.xyz "37_1.10": 37_Cyclopentane-Neopentane_1.10.xyz "37_1.25": 37_Cyclopentane-Neopentane_1.25.xyz "37_1.50": 37_Cyclopentane-Neopentane_1.50.xyz "37_2.00": 37_Cyclopentane-Neopentane_2.00.xyz "38_0.90": 38_Cyclopentane-Cyclopentane_0.90.xyz "38_0.95": 38_Cyclopentane-Cyclopentane_0.95.xyz "38_1.00": 38_Cyclopentane-Cyclopentane_1.00.xyz "38_1.05": 38_Cyclopentane-Cyclopentane_1.05.xyz "38_1.10": 38_Cyclopentane-Cyclopentane_1.10.xyz "38_1.25": 38_Cyclopentane-Cyclopentane_1.25.xyz "38_1.50": 38_Cyclopentane-Cyclopentane_1.50.xyz "38_2.00": 38_Cyclopentane-Cyclopentane_2.00.xyz "39_0.90": 39_Benzene-Cyclopentane_0.90.xyz "39_0.95": 39_Benzene-Cyclopentane_0.95.xyz "39_1.00": 39_Benzene-Cyclopentane_1.00.xyz "39_1.05": 39_Benzene-Cyclopentane_1.05.xyz "39_1.10": 39_Benzene-Cyclopentane_1.10.xyz "39_1.25": 39_Benzene-Cyclopentane_1.25.xyz "39_1.50": 39_Benzene-Cyclopentane_1.50.xyz "39_2.00": 39_Benzene-Cyclopentane_2.00.xyz "40_0.90": 40_Benzene-Neopentane_0.90.xyz "40_0.95": 40_Benzene-Neopentane_0.95.xyz "40_1.00": 40_Benzene-Neopentane_1.00.xyz "40_1.05": 40_Benzene-Neopentane_1.05.xyz "40_1.10": 40_Benzene-Neopentane_1.10.xyz "40_1.25": 40_Benzene-Neopentane_1.25.xyz "40_1.50": 40_Benzene-Neopentane_1.50.xyz "40_2.00": 40_Benzene-Neopentane_2.00.xyz "41_0.90": 41_Uracil-Pentane_0.90.xyz "41_0.95": 41_Uracil-Pentane_0.95.xyz "41_1.00": 41_Uracil-Pentane_1.00.xyz "41_1.05": 41_Uracil-Pentane_1.05.xyz "41_1.10": 41_Uracil-Pentane_1.10.xyz "41_1.25": 41_Uracil-Pentane_1.25.xyz "41_1.50": 41_Uracil-Pentane_1.50.xyz "41_2.00": 41_Uracil-Pentane_2.00.xyz "42_0.90": 42_Uracil-Cyclopentane_0.90.xyz "42_0.95": 42_Uracil-Cyclopentane_0.95.xyz "42_1.00": 42_Uracil-Cyclopentane_1.00.xyz "42_1.05": 42_Uracil-Cyclopentane_1.05.xyz "42_1.10": 42_Uracil-Cyclopentane_1.10.xyz "42_1.25": 42_Uracil-Cyclopentane_1.25.xyz "42_1.50": 42_Uracil-Cyclopentane_1.50.xyz "42_2.00": 42_Uracil-Cyclopentane_2.00.xyz "43_0.90": 43_Uracil-Neopentane_0.90.xyz "43_0.95": 43_Uracil-Neopentane_0.95.xyz "43_1.00": 43_Uracil-Neopentane_1.00.xyz "43_1.05": 43_Uracil-Neopentane_1.05.xyz "43_1.10": 43_Uracil-Neopentane_1.10.xyz "43_1.25": 43_Uracil-Neopentane_1.25.xyz "43_1.50": 43_Uracil-Neopentane_1.50.xyz "43_2.00": 43_Uracil-Neopentane_2.00.xyz "44_0.90": 44_Ethene-Pentane_0.90.xyz "44_0.95": 44_Ethene-Pentane_0.95.xyz "44_1.00": 44_Ethene-Pentane_1.00.xyz "44_1.05": 44_Ethene-Pentane_1.05.xyz "44_1.10": 44_Ethene-Pentane_1.10.xyz "44_1.25": 44_Ethene-Pentane_1.25.xyz "44_1.50": 44_Ethene-Pentane_1.50.xyz "44_2.00": 44_Ethene-Pentane_2.00.xyz "45_0.90": 45_Ethyne-Pentane_0.90.xyz "45_0.95": 45_Ethyne-Pentane_0.95.xyz "45_1.00": 45_Ethyne-Pentane_1.00.xyz "45_1.05": 45_Ethyne-Pentane_1.05.xyz "45_1.10": 45_Ethyne-Pentane_1.10.xyz "45_1.25": 45_Ethyne-Pentane_1.25.xyz "45_1.50": 45_Ethyne-Pentane_1.50.xyz "45_2.00": 45_Ethyne-Pentane_2.00.xyz "46_0.90": 46_Peptide-Pentane_0.90.xyz "46_0.95": 46_Peptide-Pentane_0.95.xyz "46_1.00": 46_Peptide-Pentane_1.00.xyz "46_1.05": 46_Peptide-Pentane_1.05.xyz "46_1.10": 46_Peptide-Pentane_1.10.xyz "46_1.25": 46_Peptide-Pentane_1.25.xyz "46_1.50": 46_Peptide-Pentane_1.50.xyz "46_2.00": 46_Peptide-Pentane_2.00.xyz "47_0.90": 47_Benzene-Benzene_TS_0.90.xyz "47_0.95": 47_Benzene-Benzene_TS_0.95.xyz "47_1.00": 47_Benzene-Benzene_TS_1.00.xyz "47_1.05": 47_Benzene-Benzene_TS_1.05.xyz "47_1.10": 47_Benzene-Benzene_TS_1.10.xyz "47_1.25": 47_Benzene-Benzene_TS_1.25.xyz "47_1.50": 47_Benzene-Benzene_TS_1.50.xyz "47_2.00": 47_Benzene-Benzene_TS_2.00.xyz "48_0.90": 48_Pyridine-Pyridine_TS_0.90.xyz "48_0.95": 48_Pyridine-Pyridine_TS_0.95.xyz "48_1.00": 48_Pyridine-Pyridine_TS_1.00.xyz "48_1.05": 48_Pyridine-Pyridine_TS_1.05.xyz "48_1.10": 48_Pyridine-Pyridine_TS_1.10.xyz "48_1.25": 48_Pyridine-Pyridine_TS_1.25.xyz "48_1.50": 48_Pyridine-Pyridine_TS_1.50.xyz "48_2.00": 48_Pyridine-Pyridine_TS_2.00.xyz "49_0.90": 49_Benzene-Pyridine_TS_0.90.xyz "49_0.95": 49_Benzene-Pyridine_TS_0.95.xyz "49_1.00": 49_Benzene-Pyridine_TS_1.00.xyz "49_1.05": 49_Benzene-Pyridine_TS_1.05.xyz "49_1.10": 49_Benzene-Pyridine_TS_1.10.xyz "49_1.25": 49_Benzene-Pyridine_TS_1.25.xyz "49_1.50": 49_Benzene-Pyridine_TS_1.50.xyz "49_2.00": 49_Benzene-Pyridine_TS_2.00.xyz "50_0.90": 50_Benzene-Ethyne_CH-pi_0.90.xyz "50_0.95": 50_Benzene-Ethyne_CH-pi_0.95.xyz "50_1.00": 50_Benzene-Ethyne_CH-pi_1.00.xyz "50_1.05": 50_Benzene-Ethyne_CH-pi_1.05.xyz "50_1.10": 50_Benzene-Ethyne_CH-pi_1.10.xyz "50_1.25": 50_Benzene-Ethyne_CH-pi_1.25.xyz "50_1.50": 50_Benzene-Ethyne_CH-pi_1.50.xyz "50_2.00": 50_Benzene-Ethyne_CH-pi_2.00.xyz "51_0.90": 51_Ethyne-Ethyne_TS_0.90.xyz "51_0.95": 51_Ethyne-Ethyne_TS_0.95.xyz "51_1.00": 51_Ethyne-Ethyne_TS_1.00.xyz "51_1.05": 51_Ethyne-Ethyne_TS_1.05.xyz "51_1.10": 51_Ethyne-Ethyne_TS_1.10.xyz "51_1.25": 51_Ethyne-Ethyne_TS_1.25.xyz "51_1.50": 51_Ethyne-Ethyne_TS_1.50.xyz "51_2.00": 51_Ethyne-Ethyne_TS_2.00.xyz "52_0.90": 52_Benzene-AcOH_OH-pi_0.90.xyz "52_0.95": 52_Benzene-AcOH_OH-pi_0.95.xyz "52_1.00": 52_Benzene-AcOH_OH-pi_1.00.xyz "52_1.05": 52_Benzene-AcOH_OH-pi_1.05.xyz "52_1.10": 52_Benzene-AcOH_OH-pi_1.10.xyz "52_1.25": 52_Benzene-AcOH_OH-pi_1.25.xyz "52_1.50": 52_Benzene-AcOH_OH-pi_1.50.xyz "52_2.00": 52_Benzene-AcOH_OH-pi_2.00.xyz "53_0.90": 53_Benzene-AcNH2_NH-pi_0.90.xyz "53_0.95": 53_Benzene-AcNH2_NH-pi_0.95.xyz "53_1.00": 53_Benzene-AcNH2_NH-pi_1.00.xyz "53_1.05": 53_Benzene-AcNH2_NH-pi_1.05.xyz "53_1.10": 53_Benzene-AcNH2_NH-pi_1.10.xyz "53_1.25": 53_Benzene-AcNH2_NH-pi_1.25.xyz "53_1.50": 53_Benzene-AcNH2_NH-pi_1.50.xyz "53_2.00": 53_Benzene-AcNH2_NH-pi_2.00.xyz "54_0.90": 54_Benzene-Water_OH-pi_0.90.xyz "54_0.95": 54_Benzene-Water_OH-pi_0.95.xyz "54_1.00": 54_Benzene-Water_OH-pi_1.00.xyz "54_1.05": 54_Benzene-Water_OH-pi_1.05.xyz "54_1.10": 54_Benzene-Water_OH-pi_1.10.xyz "54_1.25": 54_Benzene-Water_OH-pi_1.25.xyz "54_1.50": 54_Benzene-Water_OH-pi_1.50.xyz "54_2.00": 54_Benzene-Water_OH-pi_2.00.xyz "55_0.90": 55_Benzene-MeOH_OH-pi_0.90.xyz "55_0.95": 55_Benzene-MeOH_OH-pi_0.95.xyz "55_1.00": 55_Benzene-MeOH_OH-pi_1.00.xyz "55_1.05": 55_Benzene-MeOH_OH-pi_1.05.xyz "55_1.10": 55_Benzene-MeOH_OH-pi_1.10.xyz "55_1.25": 55_Benzene-MeOH_OH-pi_1.25.xyz "55_1.50": 55_Benzene-MeOH_OH-pi_1.50.xyz "55_2.00": 55_Benzene-MeOH_OH-pi_2.00.xyz "56_0.90": 56_Benzene-MeNH2_NH-pi_0.90.xyz "56_0.95": 56_Benzene-MeNH2_NH-pi_0.95.xyz "56_1.00": 56_Benzene-MeNH2_NH-pi_1.00.xyz "56_1.05": 56_Benzene-MeNH2_NH-pi_1.05.xyz "56_1.10": 56_Benzene-MeNH2_NH-pi_1.10.xyz "56_1.25": 56_Benzene-MeNH2_NH-pi_1.25.xyz "56_1.50": 56_Benzene-MeNH2_NH-pi_1.50.xyz "56_2.00": 56_Benzene-MeNH2_NH-pi_2.00.xyz "57_0.90": 57_Benzene-Peptide_NH-pi_0.90.xyz "57_0.95": 57_Benzene-Peptide_NH-pi_0.95.xyz "57_1.00": 57_Benzene-Peptide_NH-pi_1.00.xyz "57_1.05": 57_Benzene-Peptide_NH-pi_1.05.xyz "57_1.10": 57_Benzene-Peptide_NH-pi_1.10.xyz "57_1.25": 57_Benzene-Peptide_NH-pi_1.25.xyz "57_1.50": 57_Benzene-Peptide_NH-pi_1.50.xyz "57_2.00": 57_Benzene-Peptide_NH-pi_2.00.xyz "58_0.90": 58_Pyridine-Pyridine_CH-N_0.90.xyz "58_0.95": 58_Pyridine-Pyridine_CH-N_0.95.xyz "58_1.00": 58_Pyridine-Pyridine_CH-N_1.00.xyz "58_1.05": 58_Pyridine-Pyridine_CH-N_1.05.xyz "58_1.10": 58_Pyridine-Pyridine_CH-N_1.10.xyz "58_1.25": 58_Pyridine-Pyridine_CH-N_1.25.xyz "58_1.50": 58_Pyridine-Pyridine_CH-N_1.50.xyz "58_2.00": 58_Pyridine-Pyridine_CH-N_2.00.xyz "59_0.90": 59_Ethyne-Water_CH-O_0.90.xyz "59_0.95": 59_Ethyne-Water_CH-O_0.95.xyz "59_1.00": 59_Ethyne-Water_CH-O_1.00.xyz "59_1.05": 59_Ethyne-Water_CH-O_1.05.xyz "59_1.10": 59_Ethyne-Water_CH-O_1.10.xyz "59_1.25": 59_Ethyne-Water_CH-O_1.25.xyz "59_1.50": 59_Ethyne-Water_CH-O_1.50.xyz "59_2.00": 59_Ethyne-Water_CH-O_2.00.xyz "60_0.90": 60_Ethyne-AcOH_OH-pi_0.90.xyz "60_0.95": 60_Ethyne-AcOH_OH-pi_0.95.xyz "60_1.00": 60_Ethyne-AcOH_OH-pi_1.00.xyz "60_1.05": 60_Ethyne-AcOH_OH-pi_1.05.xyz "60_1.10": 60_Ethyne-AcOH_OH-pi_1.10.xyz "60_1.25": 60_Ethyne-AcOH_OH-pi_1.25.xyz "60_1.50": 60_Ethyne-AcOH_OH-pi_1.50.xyz "60_2.00": 60_Ethyne-AcOH_OH-pi_2.00.xyz "61_0.90": 61_Pentane-AcOH_0.90.xyz "61_0.95": 61_Pentane-AcOH_0.95.xyz "61_1.00": 61_Pentane-AcOH_1.00.xyz "61_1.05": 61_Pentane-AcOH_1.05.xyz "61_1.10": 61_Pentane-AcOH_1.10.xyz "61_1.25": 61_Pentane-AcOH_1.25.xyz "61_1.50": 61_Pentane-AcOH_1.50.xyz "61_2.00": 61_Pentane-AcOH_2.00.xyz "62_0.90": 62_Pentane-AcNH2_0.90.xyz "62_0.95": 62_Pentane-AcNH2_0.95.xyz "62_1.00": 62_Pentane-AcNH2_1.00.xyz "62_1.05": 62_Pentane-AcNH2_1.05.xyz "62_1.10": 62_Pentane-AcNH2_1.10.xyz "62_1.25": 62_Pentane-AcNH2_1.25.xyz "62_1.50": 62_Pentane-AcNH2_1.50.xyz "62_2.00": 62_Pentane-AcNH2_2.00.xyz "63_0.90": 63_Benzene-AcOH_0.90.xyz "63_0.95": 63_Benzene-AcOH_0.95.xyz "63_1.00": 63_Benzene-AcOH_1.00.xyz "63_1.05": 63_Benzene-AcOH_1.05.xyz "63_1.10": 63_Benzene-AcOH_1.10.xyz "63_1.25": 63_Benzene-AcOH_1.25.xyz "63_1.50": 63_Benzene-AcOH_1.50.xyz "63_2.00": 63_Benzene-AcOH_2.00.xyz "64_0.90": 64_Peptide-Ethene_0.90.xyz "64_0.95": 64_Peptide-Ethene_0.95.xyz "64_1.00": 64_Peptide-Ethene_1.00.xyz "64_1.05": 64_Peptide-Ethene_1.05.xyz "64_1.10": 64_Peptide-Ethene_1.10.xyz "64_1.25": 64_Peptide-Ethene_1.25.xyz "64_1.50": 64_Peptide-Ethene_1.50.xyz "64_2.00": 64_Peptide-Ethene_2.00.xyz "65_0.90": 65_Pyridine-Ethyne_0.90.xyz "65_0.95": 65_Pyridine-Ethyne_0.95.xyz "65_1.00": 65_Pyridine-Ethyne_1.00.xyz "65_1.05": 65_Pyridine-Ethyne_1.05.xyz "65_1.10": 65_Pyridine-Ethyne_1.10.xyz "65_1.25": 65_Pyridine-Ethyne_1.25.xyz "65_1.50": 65_Pyridine-Ethyne_1.50.xyz "65_2.00": 65_Pyridine-Ethyne_2.00.xyz "66_0.90": 66_MeNH2-Pyridine_0.90.xyz "66_0.95": 66_MeNH2-Pyridine_0.95.xyz "66_1.00": 66_MeNH2-Pyridine_1.00.xyz "66_1.05": 66_MeNH2-Pyridine_1.05.xyz "66_1.10": 66_MeNH2-Pyridine_1.10.xyz "66_1.25": 66_MeNH2-Pyridine_1.25.xyz "66_1.50": 66_MeNH2-Pyridine_1.50.xyz "66_2.00": 66_MeNH2-Pyridine_2.00.xyz