| Empirical | Name | Expt. |
PM6-ORG |
PM6-D3H4X |
PM6-D3H4 |
PM6 |
PM7 |
Ref. |
| N2H6 | 01 Ammonia dimer | -3.17 |
-1.07 |
-0.53 |
-0.53 |
0.87 |
-1.18 |
1 |
| H4O2 | 02 Water dimer | -5.02 |
0.20 |
0.09 |
0.09 |
1.08 |
0.11 |
1 |
| C2H4O4 | 03 Formic acid dimer | -18.61 |
0.71 |
0.48 |
0.48 |
7.47 |
-0.01 |
1 |
| C2N2H6O2 | 04 Formamide dimer | -15.96 |
0.19 |
-0.83 |
-0.83 |
3.41 |
-0.67 |
1 |
| C8N4H8O4 | 05 Uracil HB | -20.47 |
2.07 |
2.15 |
2.15 |
7.15 |
1.45 |
1 |
| C10N3H11O | 06 Pyridoxine - aminopyridine | -16.71 |
1.07 |
0.43 |
0.43 |
6.73 |
-1.21 |
1 |
| C10N7H11O2 | 07 Adenine - thymine WC | -16.37 |
1.44 |
0.92 |
0.92 |
7.31 |
-0.90 |
1 |
| C2H8 | 08 Methane methane | -0.53 |
-0.16 |
-0.14 |
-0.14 |
0.47 |
0.17 |
1 |
| C4H8 | 09 Ethylene dimer | -1.51 |
-0.78 |
0.40 |
0.40 |
1.11 |
0.44 |
1 |
| C7H10 | 10 Benzene - methane | -1.50 |
-0.07 |
-0.01 |
-0.01 |
1.03 |
-0.29 |
1 |
| C12H12 | 11 Benzene dimer stack | -2.73 |
-0.72 |
-0.21 |
-0.21 |
2.86 |
-1.46 |
1 |
| C8N4H8 | 12 Pyrazine dimer | -4.42 |
-0.13 |
-0.41 |
-0.41 |
2.61 |
-1.25 |
1 |
| C8N4H8O4 | 13 Uracil dimer stack | -9.88 |
2.01 |
0.74 |
0.74 |
5.42 |
1.30 |
1 |
| C14NH13 | 14 Indole - benzene stack | -5.22 |
0.39 |
1.14 |
1.14 |
5.29 |
-0.73 |
1 |
| C10N7H11O2 | 15 Adenine - thymine stack | -12.23 |
0.09 |
1.47 |
1.47 |
7.29 |
0.86 |
1 |
| C4H6 | 16 Ethylene - acetylene | -1.53 |
0.66 |
0.50 |
0.50 |
0.98 |
0.54 |
1 |
| C6H8O | 17 Benzene - water | -3.28 |
0.87 |
-0.05 |
-0.05 |
1.00 |
0.51 |
1 |
| C6NH9 | 18 Benzene - ammonia | -2.35 |
-0.02 |
-0.26 |
-0.26 |
0.82 |
-0.54 |
1 |
| C7NH7 | 19 Benzene - HCN | -4.46 |
2.85 |
1.63 |
1.63 |
2.48 |
1.41 |
1 |
| C12H12 | 20 Benzene dimer "T" | -2.74 |
0.74 |
0.34 |
0.34 |
1.99 |
-0.56 |
1 |
| C14NH13 | 21 Indole - benzene T | -5.73 |
2.58 |
1.01 |
1.01 |
3.33 |
-0.25 |
1 |
| C12H12O2 | 22 Phenol dimer | -7.05 |
-0.21 |
-0.46 |
-0.46 |
3.67 |
0.79 |
1 |
| H4O2 | 01 Water - Water | -4.92 |
0.24 |
-0.03 |
-0.03 |
1.01 |
0.04 |
1 |
| CH6O2 | 02 Water - Methanol | -5.59 |
0.84 |
0.06 |
0.06 |
1.36 |
0.56 |
1 |
| CNH7O | 03 Water - MeNH2 | -6.91 |
0.26 |
-0.52 |
-0.52 |
2.86 |
0.10 |
1 |
| C3NH9O2 | 04 Water - Peptide | -8.10 |
0.93 |
0.18 |
0.18 |
1.82 |
0.46 |
1 |
| C2H8O2 | 05 MeOH - MeOH | -5.76 |
-0.13 |
-0.56 |
-0.56 |
2.27 |
1.13 |
1 |
| C2NH9O | 06 MeOH - MeNH2 | -7.55 |
0.69 |
0.58 |
0.58 |
4.46 |
1.51 |
1 |
| C4NH11O2 | 07 MeOH - Peptide | -8.23 |
0.33 |
0.04 |
0.04 |
3.31 |
1.44 |
1 |
| CH6O2 | 08 MeOH - Water | -5.01 |
-0.68 |
-0.70 |
-0.70 |
1.82 |
0.72 |
1 |
| C2NH9O | 09 MeNH2 - MeOH | -3.06 |
-0.54 |
-1.16 |
-1.16 |
0.77 |
-1.52 |
1 |
| C2N2H10 | 10 MeNH2 - MeNH2 | -4.16 |
-0.81 |
-0.38 |
-0.38 |
2.32 |
-1.22 |
1 |
| C4N2H12O | 11 MeNH2 - Peptide | -5.42 |
-0.31 |
-0.72 |
-0.72 |
1.57 |
-0.77 |
1 |
| CNH7O | 12 MeNH2 - Water | -7.27 |
0.82 |
-0.01 |
-0.01 |
3.42 |
0.79 |
1 |
| C4NH11O2 | 13 Peptide - MeOH | -6.19 |
0.72 |
-0.29 |
-0.29 |
1.97 |
-0.29 |
1 |
| C4N2H12O | 14 Peptide - MeNH2 | -7.45 |
0.04 |
-0.06 |
-0.06 |
3.28 |
-1.91 |
1 |
| C6N2H14O2 | 15 Peptide - Peptide | -8.63 |
0.53 |
-0.17 |
-0.17 |
2.72 |
-0.83 |
1 |
| C3NH9O2 | 16 Peptide - Water | -5.12 |
0.34 |
-0.38 |
-0.38 |
1.28 |
-0.99 |
1 |
| C8N4H8O4 | 17 Uracil - Uracil (BP) | -17.18 |
2.19 |
0.96 |
0.96 |
5.84 |
1.12 |
1 |
| C5NH7O | 18 Water - Pyridine | -6.86 |
1.17 |
0.09 |
0.09 |
3.73 |
0.73 |
1 |
| C6NH9O | 19 MeOH - Pyridine | -7.41 |
1.76 |
1.27 |
1.27 |
5.23 |
1.87 |
1 |
| C4H8O4 | 20 AcOH - AcOH | -19.09 |
0.84 |
0.74 |
0.74 |
7.99 |
0.31 |
1 |
| C4N2H10O2 | 21 AnNH2 - AcNH2 | -16.27 |
0.19 |
-0.62 |
-0.62 |
3.89 |
-0.42 |
1 |
| C6N2H8O4 | 22 AcOH - Uracil | -19.49 |
1.68 |
1.23 |
1.23 |
7.46 |
1.28 |
1 |
| C6N3H9O3 | 23 AcNH2 - Uracil | -19.19 |
0.71 |
0.39 |
0.39 |
5.14 |
0.28 |
1 |
| C12H12 | 24 Benzene - Benzene (pi - pi) | -2.82 |
-0.29 |
-0.06 |
-0.06 |
2.86 |
-1.55 |
1 |
| C10N2H10 | 25 Pyridine - Pyridine (pi - pi) | -3.90 |
-0.05 |
-0.13 |
-0.13 |
2.87 |
-1.36 |
1 |
| C8N4H8O4 | 26 Uracil - Uracil (pi - pi) | -9.83 |
2.03 |
0.76 |
0.76 |
5.46 |
1.35 |
1 |
| C11NH11 | 27 Benzene - Pyridine (pi - pi) | -3.44 |
-0.18 |
-0.09 |
-0.09 |
2.88 |
-1.42 |
1 |
| C10N2H10O2 | 28 Benzene - Uracil (pi - pi) | -5.71 |
0.29 |
0.26 |
0.26 |
4.08 |
0.20 |
1 |
| C9N3H9O2 | 29 Pyridine - uracil (pi - pi) | -6.82 |
-0.10 |
-0.20 |
-0.20 |
3.58 |
-0.03 |
1 |
| C8H10 | 30 Benzene - Ethylene | -1.43 |
-0.46 |
-0.17 |
-0.17 |
1.55 |
-0.69 |
1 |
| C6N2H8O2 | 31 Uracil - Ethylene | -3.38 |
0.41 |
0.28 |
0.28 |
2.34 |
0.65 |
1 |
| C6N2H6O2 | 32 Uracil - Ethyne | -3.74 |
1.11 |
1.02 |
1.02 |
2.66 |
1.40 |
1 |
| C7NH9 | 33 Pyridine - Ethylene | -1.87 |
-0.35 |
-0.13 |
-0.13 |
1.63 |
-0.43 |
1 |
| C10H24 | 34 Pentane - Pentane | -3.78 |
-3.13 |
0.31 |
0.31 |
3.14 |
-0.28 |
1 |
| C10H24 | 35 Neopentane - Pentane | -2.61 |
-2.30 |
0.02 |
0.02 |
1.92 |
-0.85 |
1 |
| C10H24 | 36 Neopentane - Neopentane | -1.78 |
-1.74 |
-0.29 |
-0.29 |
1.23 |
-0.99 |
1 |
| C10H22 | 37 Cyclopentane - Neopentane | -2.40 |
-2.41 |
-0.13 |
-0.13 |
1.71 |
-0.93 |
1 |
| C10H20 | 38 Cyclopentane - Cyclopentane | -3.00 |
-2.60 |
0.65 |
0.65 |
2.61 |
-0.43 |
1 |
| C11H16 | 39 Benzene - Cyclopentane | -3.58 |
-0.32 |
0.19 |
0.19 |
3.04 |
-0.62 |
1 |
| C11H18 | 40 Benzene - Neopentane | -2.90 |
-0.25 |
-0.19 |
-0.19 |
2.19 |
-0.99 |
1 |
| C9N2H16O2 | 41 Uracil - Pentane | -4.85 |
-1.20 |
-0.72 |
-0.72 |
3.06 |
-0.24 |
1 |
| C9N2H14O2 | 42 Uracil - Cyclopentane | -4.14 |
-0.96 |
-0.40 |
-0.40 |
2.90 |
-0.33 |
1 |
| C9N2H16O2 | 43 Uracil - Neopentane | -3.71 |
-0.27 |
-0.14 |
-0.14 |
2.66 |
0.13 |
1 |
| C7H16 | 44 Ethylene - Pentane | -2.01 |
-1.54 |
0.16 |
0.16 |
1.55 |
-0.13 |
1 |
| C7H14 | 45 Ethyne - Pentane | -1.75 |
-0.25 |
-0.04 |
-0.04 |
1.46 |
0.07 |
1 |
| C8NH19O | 46 Peptide - Pentane | -4.26 |
-1.33 |
0.15 |
0.15 |
3.00 |
0.49 |
1 |
| C12H12 | 47 Benzene - Benzene (TS) | -2.88 |
0.43 |
0.29 |
0.29 |
2.07 |
-0.33 |
1 |
| C10N2H10 | 48 Pyridine - Pyridine (TS) | -3.54 |
0.70 |
0.59 |
0.59 |
2.31 |
0.20 |
1 |
| C11NH11 | 49 Benzene - Pyridine (TS) | -3.33 |
0.75 |
0.41 |
0.41 |
2.17 |
-0.17 |
1 |
| C8H8 | 50 Benzene - Ethyne (CH - pi) | -2.87 |
1.23 |
0.93 |
0.93 |
1.86 |
0.79 |
1 |
| C4H4 | 51 Ethyne - Ethyne (TS) | -1.52 |
0.83 |
0.71 |
0.71 |
1.06 |
0.71 |
1 |
| C8H10O2 | 52 Benzene - AcOH (OH - pi) | -4.36 |
1.15 |
0.65 |
0.65 |
2.76 |
0.91 |
1 |
| C8NH11O | 53 Benzene - AcNH2 (NH - pi) | -3.28 |
0.45 |
-0.65 |
-0.65 |
0.90 |
-0.41 |
1 |
| C6H8O | 54 Benzene - Water (OH - pi) | -4.19 |
1.81 |
0.80 |
0.80 |
1.87 |
1.38 |
1 |
| C7H10O | 55 Benzene - MeOH (OH - pi) | -4.71 |
1.85 |
1.06 |
1.06 |
2.80 |
1.37 |
1 |
| C7NH11 | 56 Benzene - MeNH2 (NH - pi) | -3.23 |
-0.01 |
0.00 |
0.00 |
1.81 |
-0.34 |
1 |
| C9NH13O | 57 Benzene - Peptide (NH - pi) | -5.28 |
0.94 |
0.46 |
0.46 |
3.00 |
-0.09 |
1 |
| C10N2H10 | 58 Pyridine - Pyridine (CH - N) | -4.15 |
1.54 |
0.91 |
0.91 |
1.64 |
0.55 |
1 |
| C2H4O | 59 Ethyne - Water | -2.85 |
2.59 |
0.83 |
0.83 |
1.09 |
1.39 |
1 |
| C4H6O2 | 60 Ethyne - AcOH (OH-pi) | -4.87 |
3.40 |
2.41 |
2.41 |
3.04 |
2.56 |
1 |
| C7H16O2 | 61 Pentane - AcOH | -2.91 |
-1.03 |
-0.68 |
-0.68 |
1.59 |
0.15 |
1 |
| C7NH17O | 62 Pentane - AcNH2 | -3.53 |
-1.08 |
-0.42 |
-0.42 |
1.99 |
0.08 |
1 |
| C8H10O2 | 63 Benzene - AcOH | -3.80 |
1.15 |
-0.38 |
-0.38 |
1.23 |
-0.15 |
1 |
| C5NH11O | 64 Peptide - Ethylene | -3.00 |
0.49 |
0.23 |
0.23 |
1.74 |
0.63 |
1 |
| C7NH7 | 65 Pyridine - Ethyne | -3.99 |
3.81 |
2.15 |
2.15 |
2.74 |
2.22 |
1 |
| C6N2H10 | 66 MeNH2 - Pyridine | -3.97 |
-0.74 |
-0.46 |
-0.46 |
2.68 |
-0.33 |
1 |
| CH4F2 | 01 Methane - F2 | -0.48 |
0.26 |
0.56 |
0.56 |
0.87 |
0.68 |
1 |
| CH4Cl2 | 02 Methane - Cl2 | -1.00 |
0.11 |
-0.38 |
-0.38 |
0.02 |
-0.72 |
1 |
| CH4Br2 | 03 Methane - Br2 | -1.27 |
1.75 |
-0.87 |
-0.87 |
-0.53 |
0.50 |
1 |
| CH4I2 | 04 Methane - I2 | -1.53 |
-0.35 |
-0.59 |
-0.59 |
-0.29 |
1.01 |
1 |
| C2H7F | 05 Fluoromethane - methane | -0.58 |
-0.45 |
-0.24 |
-0.24 |
0.48 |
0.14 |
1 |
| C2H7Cl | 06 Chloromethane - methane | -0.85 |
-0.52 |
-0.39 |
-0.39 |
0.50 |
-0.40 |
1 |
| C2H5F3 | 07 Trifluoromethane - methane | -0.35 |
-0.40 |
-0.39 |
-0.39 |
0.36 |
-0.17 |
1 |
| C2H5Cl3 | 08 Trichloromethane - methane | -1.08 |
-0.51 |
-0.70 |
-0.70 |
0.54 |
-1.73 |
1 |
| C2H6F2 | 09 Fluoromethane dimer | -1.17 |
0.22 |
0.63 |
0.63 |
1.09 |
0.58 |
1 |
| C2H6Cl2 | 10 Chloromethane dimer | -1.12 |
-0.42 |
-0.33 |
-0.33 |
0.14 |
-1.03 |
1 |
| C12H9F3 | 11 Trifluorobenzene - benzene | -4.89 |
0.70 |
0.90 |
0.90 |
4.15 |
-0.55 |
1 |
| C12H6F6 | 12 Hexafluorobenzene - benzene | -6.55 |
1.62 |
1.58 |
1.58 |
5.11 |
-0.13 |
1 |
| C2H5ClO | 13 Chloromethane - formaldehyde | -1.03 |
1.22 |
0.30 |
0.25 |
0.53 |
-0.33 |
1 |
| C2H5BrO | 14 Bromomethane - formaldehyde | -1.56 |
1.50 |
0.03 |
-0.58 |
-0.36 |
0.89 |
1 |
| C2H5IO | 15 Iodomethane - formaldehyde | -2.56 |
0.33 |
0.40 |
-0.27 |
-0.08 |
4.86 |
1 |
| C2H2ClOF3 | 16 Trifluorochloromethane - formaldehyde | -2.01 |
1.10 |
0.30 |
-0.15 |
0.14 |
-0.32 |
1 |
| C2H2BrOF3 | 17 Trifluorobromomethane - formaldehyde | -2.77 |
0.92 |
0.07 |
-1.19 |
-0.94 |
0.75 |
1 |
| C2H2IOF3 | 18 Trifluoroiodomethane - formaldehyde | -4.14 |
-0.47 |
-0.08 |
-1.78 |
-1.57 |
7.13 |
1 |
| C9H11ClO | 19 Chlorobenzenezene - acetone | -1.31 |
1.44 |
0.04 |
-0.11 |
0.61 |
-0.67 |
1 |
| C9H11BrO | 20 Bromobenzenezene - acetone | -2.22 |
1.48 |
-0.31 |
-1.19 |
-0.50 |
0.65 |
1 |
| C9H11IO | 21 Iodobenzenezene - acetone | -3.76 |
0.45 |
0.37 |
-0.77 |
-0.16 |
6.51 |
1 |
| C9NH14Cl | 22 Chlorobenzenezene - trimethylamine | -2.35 |
0.68 |
0.73 |
0.67 |
1.69 |
-0.90 |
1 |
| C9NH14Br | 23 Bromobenzenezene - trimethylamine | -4.00 |
1.69 |
0.08 |
-6.68 |
-5.57 |
-0.24 |
1 |
| C9NH14I | 24 Iodobenzenezene - trimethylamine | -6.72 |
0.28 |
0.98 |
0.00 |
1.06 |
6.26 |
1 |
| C7H9SBr | 25 Bromobenzenezene - methanethiol | -2.47 |
1.25 |
1.78 |
1.78 |
2.29 |
0.63 |
1 |
| C7H9SI | 26 Iodobenzenezene - methanethiol | -3.80 |
-0.35 |
0.70 |
-0.60 |
-0.12 |
1.65 |
1 |
| C7H9Br | 27 Bromomethane - benzene | -1.96 |
1.07 |
-0.67 |
-0.67 |
0.35 |
-0.47 |
1 |
| C7H9I | 28 Iodomethane - benzene | -3.11 |
-0.37 |
-0.39 |
-0.39 |
0.59 |
0.85 |
1 |
| C7H6BrF3 | 29 Trifluorobromomethane - benzene | -3.12 |
1.95 |
-0.53 |
-0.53 |
0.44 |
-0.08 |
1 |
| C7H6IF3 | 30 Trifluoroiodomethane - benzene | -4.48 |
0.37 |
-0.55 |
-0.55 |
0.36 |
1.64 |
1 |
| CH3O2F3 | 31 Trifluoromethanol - water | -9.60 |
0.41 |
1.01 |
1.01 |
3.41 |
0.26 |
1 |
| CH3Cl3O2 | 32 Trichloromethanol - water | -10.81 |
0.94 |
1.10 |
1.09 |
3.73 |
-0.59 |
1 |
| CH5OF | 33 HF - methanol | -9.74 |
5.19 |
6.03 |
6.03 |
6.16 |
7.03 |
1 |
| CH5ClO | 34 HCl - methanol | -6.44 |
3.48 |
0.50 |
0.36 |
0.72 |
0.79 |
1 |
| CH5BrO | 35 HBr - methanol | -5.60 |
2.82 |
0.09 |
-0.28 |
0.13 |
1.18 |
1 |
| CH5IO | 36 HI - methanol | -4.11 |
0.34 |
-0.98 |
-1.07 |
-0.59 |
-0.65 |
1 |
| CNH6F | 37 HF - methylamine | -15.04 |
6.23 |
12.11 |
12.11 |
11.97 |
11.62 |
1 |
| CNH6Cl | 38 HCl - methylamine | -12.69 |
1.32 |
4.43 |
4.33 |
4.41 |
1.85 |
1 |
| C2H7OF | 39 methanol - fluoromethane | -3.54 |
-0.07 |
4.29 |
4.29 |
4.75 |
5.55 |
1 |
| C2H7ClO | 40 methanol - chloromethane | -3.66 |
0.94 |
1.21 |
1.17 |
1.70 |
1.21 |
1 |
| C59N5H23 | 1 Circumcoronene adenine | -17.99 |
4.24 |
2.62 |
2.62 |
14.62 |
-2.75 |
1 |
| C63N8H28O2 | 2 Circumcoronene GC base pair | -31.29 |
-11.38 |
-10.25 |
-10.25 |
7.93 |
-17.08 |
1 |
| C48H24 | 3 Coronene dimer | -23.22 |
6.20 |
6.27 |
6.27 |
22.57 |
-5.01 |
1 |
| C18N16H20O4 | 4 GCGC base pair stack | -15.48 |
-6.07 |
-3.91 |
-3.91 |
8.94 |
-10.46 |
1 |
| C15N15H15O3 | 5 Guanine trimer | -2.10 |
-1.32 |
-1.14 |
-1.14 |
3.79 |
-4.78 |
1 |
| C36H76 | 6 Octadecane dimer | -12.96 |
-4.22 |
2.60 |
2.60 |
11.77 |
-2.01 |
1 |
| C33N6H42O6 | 7 Phenylalanine residues trimer | -25.99 |
4.20 |
0.64 |
0.64 |
8.71 |
-2.81 |
1 |
| C54N4H34 | 2a TCNA tweezer | -29.90 |
5.51 |
-3.18 |
-3.18 |
17.04 |
-12.73 |
2 |
| C50N2H34 | 2b DCB tweezer | -20.50 |
3.55 |
-0.42 |
-0.42 |
13.76 |
-8.50 |
2 |
| C55N5H47O19 | 3a TNF pincer | -24.30 |
-10.65 |
-12.34 |
-12.34 |
15.51 |
-23.08 |
2 |
| C48N5H44ClO15 | 3b NDB pincer | -20.40 |
-4.65 |
-9.10 |
-9.11 |
10.57 |
-16.60 |
2 |
| C120H28 | 4a C60 catcher | -27.50 |
0.03 |
-2.71 |
-2.71 |
24.26 |
-32.59 |
2 |
| C130H28 | 4b C70 catcher | -28.70 |
-1.69 |
-4.57 |
-4.57 |
24.69 |
-36.62 |
2 |
| C62N8H68O6 | 5a GLH mcyle | -34.80 |
3.59 |
-6.59 |
-6.59 |
13.07 |
-11.04 |
2 |
| C64N6H66O6 | 5b BQ mcyle | -21.30 |
-3.09 |
-10.26 |
-10.26 |
6.55 |
-15.05 |
2 |
| C40N25H48O12 | 6a BuNH4 CB6 | -77.40 |
-23.49 |
-27.95 |
-27.95 |
0.47 |
-37.89 |
2 |
| C39N25H46O12 | 6b PrNH4 CB6 | -77.00 |
-21.53 |
-25.19 |
-25.19 |
0.56 |
-35.99 |
2 |
| FeC60N30H72O14 | 7a FECP CB7 | -131.50 |
-17.67 |
-14.52 |
-14.52 |
17.63 |
-42.08 |
2 |
| C52N28H58O15 | 7b ADOH CB7 | -22.60 |
-6.16 |
-10.58 |
-10.58 |
16.25 |
-11.40 |
2 |
| C3NH8O2 | acetate ... methylamine | -11.46 |
-0.27 |
-0.63 |
-0.63 |
2.58 |
-0.34 |
3 |
| C2H5O3 | acetate ... water | -21.06 |
-0.32 |
-0.79 |
-0.79 |
2.05 |
0.26 |
3 |
| C3H7O3 | acetate ... methanol | -19.75 |
0.23 |
0.71 |
0.71 |
6.19 |
2.87 |
3 |
| C2N2H11 | methylammonium ... methylamine | -28.56 |
-2.01 |
-0.53 |
-0.53 |
6.82 |
2.78 |
3 |
| CNH8O | methylammonium ... water | -18.51 |
0.97 |
0.44 |
0.44 |
4.40 |
1.73 |
3 |
| C2NH8O | methylammonium ... formaldehyde | -19.10 |
-1.24 |
-1.39 |
-1.39 |
2.86 |
0.45 |
3 |
| C2NH10O | methylammonium ... methanol | -21.23 |
2.00 |
1.64 |
1.64 |
5.90 |
3.40 |
3 |
| C4N3H10 | imidazolium ... methylamine | -25.98 |
-1.11 |
3.44 |
3.44 |
6.39 |
1.94 |
3 |
| C3N2H7O | imidazolium ... water | -16.48 |
2.50 |
2.62 |
2.62 |
4.31 |
1.81 |
3 |
| C4N2H7O | imidazolium ... formaldehyde | -16.41 |
-0.02 |
0.50 |
0.50 |
2.51 |
-0.13 |
3 |
| C4N2H9O | imidazolium ... methanol | -18.91 |
3.13 |
3.74 |
3.74 |
5.73 |
3.12 |
3 |
| C2N4H11 | guanidinium ... methylamine | -20.20 |
1.95 |
1.26 |
1.26 |
4.83 |
-0.40 |
3 |
| CN3H8O | guanidinium ... water | -17.47 |
2.00 |
0.80 |
0.80 |
3.35 |
-0.53 |
3 |
| C2N3H8O | guanidinium ... formaldehyde | -18.09 |
-0.41 |
-0.72 |
-0.72 |
1.95 |
-1.63 |
3 |
| C2N3H10O | guanidinium ... methanol | -19.79 |
2.74 |
1.03 |
1.03 |
3.97 |
0.18 |
3 |
| H4 | rep739sys001g03pt100ab | 2.83 |
-1.33 |
0.82 |
0.82 |
-2.64 |
-1.71 |
4 |
| C2H4 | rep739sys001g05pt100ab | 2.75 |
-1.65 |
0.27 |
0.27 |
-3.24 |
-2.29 |
4 |
| C4H4 | rep739sys001g06pt100ab | 2.84 |
-1.69 |
-0.69 |
-0.69 |
-2.83 |
-2.29 |
4 |
| H3F | rep739sys001g08pt100ab | 3.55 |
-3.42 |
2.67 |
2.67 |
-4.65 |
-3.29 |
4 |
| C2H3F | rep739sys001g09pt100ab | 3.08 |
-2.37 |
-1.49 |
-1.49 |
-2.42 |
-2.28 |
4 |
| H2F2 | rep739sys001g10pt100ab | 2.84 |
-1.97 |
-1.83 |
-1.83 |
-1.78 |
-1.67 |
4 |
| CH6 | rep739sys001g12pt100ab | 2.85 |
-1.60 |
0.28 |
0.28 |
-3.28 |
-2.30 |
4 |
| C3H6 | rep739sys001g13pt100ab | 2.94 |
-1.49 |
0.65 |
0.65 |
-3.47 |
-2.55 |
4 |
| CH5F | rep739sys001g14pt100ab | 4.03 |
-0.12 |
7.48 |
7.48 |
-3.73 |
-2.21 |
4 |
| C2H8 | rep739sys001g15pt100ab | 2.86 |
-1.66 |
0.04 |
0.04 |
-3.58 |
-2.75 |
4 |
| C6H8 | rep739sys002g02pt100ab | 2.33 |
0.31 |
-0.90 |
-0.90 |
-0.36 |
-0.77 |
4 |
| C2H6 | rep739sys002g04pt100ab | 2.42 |
-0.76 |
-1.29 |
-1.29 |
-1.12 |
-1.35 |
4 |
| C2H4 | rep739sys002g06pt100ab | 2.31 |
0.02 |
-0.92 |
-0.92 |
-0.79 |
-1.01 |
4 |
| C8H8 | rep739sys002g07pt100ab | 2.71 |
2.05 |
0.43 |
0.43 |
1.19 |
0.54 |
4 |
| C4H6 | rep739sys002g08pt100ab | 2.55 |
0.48 |
-0.16 |
-0.16 |
-0.03 |
-0.19 |
4 |
| C4H4 | rep739sys002g09pt100ab | 2.48 |
1.69 |
0.53 |
0.53 |
0.64 |
0.59 |
4 |
| C6H7F | rep739sys002g10pt100ab | 3.27 |
4.19 |
8.32 |
8.32 |
8.12 |
8.54 |
4 |
| C2H5F | rep739sys002g11pt100ab | 3.35 |
3.82 |
9.16 |
9.16 |
7.69 |
8.79 |
4 |
| C2H3F | rep739sys002g12pt100ab | 3.11 |
4.14 |
9.50 |
9.50 |
8.80 |
9.77 |
4 |
| CH6 | rep739sys002g14pt100ab | 1.91 |
0.42 |
1.28 |
1.28 |
0.33 |
0.38 |
4 |
| C3H6 | rep739sys002g15pt100ab | 2.00 |
3.53 |
2.64 |
2.64 |
0.74 |
1.36 |
4 |
| CH5F | rep739sys002g16pt100ab | 2.07 |
6.38 |
10.27 |
10.27 |
4.38 |
6.91 |
4 |
| C7H10 | rep739sys002g17pt100ab | 2.51 |
-0.30 |
-1.78 |
-1.78 |
-0.73 |
-2.00 |
4 |
| C3H8 | rep739sys002g18pt100ab | 2.40 |
-1.24 |
-1.93 |
-1.93 |
-1.50 |
-2.14 |
4 |
| C3H6 | rep739sys002g19pt100ab | 2.31 |
-0.45 |
-1.51 |
-1.51 |
-1.18 |
-1.70 |
4 |
| C2H8 | rep739sys002g20pt100ab | 1.93 |
0.09 |
0.45 |
0.45 |
-0.35 |
-0.43 |
4 |
| C12H12 | rep739sys003g01pt100ab | 2.38 |
-3.53 |
-3.15 |
-3.15 |
-0.26 |
-3.82 |
4 |
| C8H10 | rep739sys003g02pt100ab | 2.53 |
-3.72 |
-3.39 |
-3.39 |
-1.68 |
-3.45 |
4 |
| C4H8 | rep739sys003g03pt100ab | 2.39 |
-3.29 |
-2.92 |
-2.92 |
-1.83 |
-2.60 |
4 |
| C8H8 | rep739sys003g04pt100ab | 2.25 |
-2.62 |
-2.36 |
-2.36 |
-1.08 |
-2.52 |
4 |
| C4H6 | rep739sys003g05pt100ab | 2.23 |
-2.78 |
-2.42 |
-2.42 |
-1.66 |
-2.26 |
4 |
| C4H4 | rep739sys003g06pt100ab | 2.12 |
-2.48 |
-2.02 |
-2.02 |
-1.51 |
-1.98 |
4 |
| C7H10 | rep739sys003g07pt100ab | 1.97 |
-2.16 |
-2.08 |
-2.08 |
-0.79 |
-2.03 |
4 |
| C3H8 | rep739sys003g08pt100ab | 1.91 |
-2.58 |
-2.02 |
-2.02 |
-1.31 |
-1.77 |
4 |
| C3H6 | rep739sys003g09pt100ab | 1.85 |
-2.03 |
-1.61 |
-1.61 |
-1.14 |
-1.51 |
4 |
| C2H8 | rep739sys003g10pt100ab | 1.67 |
-2.42 |
-0.26 |
-0.26 |
-0.42 |
-0.69 |
4 |
| NH5 | rep739sys004g02pt100ab | 2.78 |
0.80 |
0.37 |
0.37 |
0.39 |
0.40 |
4 |
| C2NH5 | rep739sys004g03pt100ab | 2.67 |
1.44 |
2.21 |
2.21 |
1.95 |
3.34 |
4 |
| CNH3 | rep739sys004g05pt100ab | 2.21 |
1.23 |
0.29 |
0.29 |
0.43 |
0.29 |
4 |
| C3NH3 | rep739sys004g06pt100ab | 2.32 |
3.88 |
2.27 |
2.27 |
2.50 |
3.28 |
4 |
| NH4F | rep739sys004g07pt100ab | 2.05 |
-3.36 |
17.28 |
17.28 |
14.16 |
15.62 |
4 |
| CNH2F | rep739sys004g08pt100ab | 2.33 |
0.59 |
12.82 |
12.82 |
12.93 |
13.10 |
4 |
| CNH7 | rep739sys004g09pt100ab | 2.49 |
0.34 |
-1.52 |
-1.52 |
-1.27 |
-1.52 |
4 |
| C2NH5 | rep739sys004g10pt100ab | 2.14 |
1.17 |
-0.77 |
-0.77 |
-0.47 |
-0.80 |
4 |
| CNH7 | rep739sys004g12pt100ab | 2.98 |
1.49 |
0.91 |
0.91 |
1.07 |
1.14 |
4 |
| C3NH7 | rep739sys004g13pt100ab | 2.84 |
2.82 |
3.10 |
3.10 |
3.11 |
4.60 |
4 |
| CNH6F | rep739sys004g14pt100ab | 2.48 |
-0.26 |
19.40 |
19.40 |
17.04 |
18.30 |
4 |
| C2NH9 | rep739sys004g15pt100ab | 2.55 |
0.84 |
-1.45 |
-1.45 |
-0.94 |
-1.32 |
4 |
| CNH5O2 | rep739sys004g17pt100ab | 1.65 |
1.46 |
0.20 |
0.20 |
0.58 |
0.80 |
4 |
| C3NH5O2 | rep739sys004g18pt100ab | 1.98 |
2.63 |
1.17 |
1.17 |
1.78 |
1.09 |
4 |
| CNH4O2F | rep739sys004g19pt100ab | 2.38 |
1.24 |
1.53 |
1.53 |
1.95 |
0.79 |
4 |
| C2NH7O2 | rep739sys004g20pt100ab | 1.68 |
2.65 |
0.65 |
0.65 |
1.41 |
1.10 |
4 |
| C5NH7 | rep739sys004g22pt100ab | 2.97 |
2.11 |
1.08 |
1.08 |
1.43 |
1.40 |
4 |
| C7NH7 | rep739sys004g23pt100ab | 3.04 |
4.35 |
3.83 |
3.83 |
4.42 |
5.87 |
4 |
| C5NH6F | rep739sys004g24pt100ab | 3.21 |
2.91 |
19.26 |
19.26 |
19.54 |
19.74 |
4 |
| C6NH9 | rep739sys004g25pt100ab | 2.61 |
1.68 |
-1.01 |
-1.01 |
-0.31 |
-0.83 |
4 |
| C6NH9 | rep739sys005g01pt100ab | 2.40 |
-1.68 |
-2.07 |
-2.07 |
-0.90 |
-1.95 |
4 |
| C2NH7 | rep739sys005g02pt100ab | 2.38 |
-2.21 |
-2.07 |
-2.07 |
-1.46 |
-1.96 |
4 |
| C2NH5 | rep739sys005g03pt100ab | 2.30 |
-1.90 |
-2.00 |
-2.00 |
-1.52 |
-1.89 |
4 |
| C7NH7 | rep739sys005g04pt100ab | 2.21 |
-0.48 |
-1.34 |
-1.34 |
-0.47 |
-1.56 |
4 |
| C3NH5 | rep739sys005g05pt100ab | 2.16 |
-1.32 |
-1.66 |
-1.66 |
-1.19 |
-1.68 |
4 |
| C3NH3 | rep739sys005g06pt100ab | 2.12 |
-0.92 |
-1.53 |
-1.53 |
-1.19 |
-1.58 |
4 |
| CNH7 | rep739sys005g07pt100ab | 1.97 |
-1.47 |
-1.37 |
-1.37 |
-0.86 |
-1.16 |
4 |
| C2NH5 | rep739sys005g08pt100ab | 1.86 |
-0.61 |
-0.61 |
-0.61 |
-0.32 |
-0.71 |
4 |
| C7NH11 | rep739sys005g09pt100ab | 2.55 |
-1.93 |
-2.55 |
-2.55 |
-0.88 |
-2.54 |
4 |
| C3NH9 | rep739sys005g10pt100ab | 2.48 |
-2.44 |
-2.41 |
-2.41 |
-1.52 |
-2.34 |
4 |
| C3NH7 | rep739sys005g11pt100ab | 2.42 |
-2.11 |
-2.31 |
-2.31 |
-1.58 |
-2.23 |
4 |
| C2NH9 | rep739sys005g12pt100ab | 1.99 |
-1.70 |
-1.43 |
-1.43 |
-0.63 |
-1.19 |
4 |
| C7NH9O2 | rep739sys005g13pt100ab | 1.33 |
0.55 |
-1.25 |
-1.25 |
0.93 |
-0.83 |
4 |
| C3NH7O2 | rep739sys005g14pt100ab | 1.17 |
0.35 |
-0.96 |
-0.96 |
0.30 |
-0.02 |
4 |
| C3NH5O2 | rep739sys005g15pt100ab | 1.42 |
0.34 |
-0.67 |
-0.67 |
0.15 |
-0.25 |
4 |
| C2NH7O2 | rep739sys005g16pt100ab | 0.86 |
0.75 |
0.08 |
0.08 |
0.67 |
0.94 |
4 |
| C11NH11 | rep739sys005g17pt100ab | 2.67 |
-1.18 |
-2.07 |
-2.07 |
-0.03 |
-2.76 |
4 |
| C7NH9 | rep739sys005g18pt100ab | 2.57 |
-1.96 |
-2.40 |
-2.40 |
-1.33 |
-2.59 |
4 |
| C7NH7 | rep739sys005g19pt100ab | 2.42 |
-1.27 |
-2.16 |
-2.16 |
-1.35 |
-2.36 |
4 |
| C6NH9 | rep739sys005g20pt100ab | 2.08 |
-1.45 |
-1.17 |
-1.17 |
-0.34 |
-1.22 |
4 |
| N2H6 | rep739sys006g01pt100ab | 2.24 |
-0.69 |
0.45 |
0.45 |
0.61 |
0.73 |
4 |
| CN2H4 | rep739sys006g02pt100ab | 2.27 |
-0.68 |
0.28 |
0.28 |
0.49 |
0.68 |
4 |
| C2N2H2 | rep739sys006g03pt100ab | 2.26 |
-0.75 |
0.18 |
0.18 |
0.37 |
0.65 |
4 |
| CN2H8 | rep739sys006g04pt100ab | 2.36 |
-0.77 |
0.51 |
0.51 |
0.78 |
0.70 |
4 |
| C2N2H6 | rep739sys006g05pt100ab | 2.34 |
-0.76 |
0.35 |
0.35 |
0.67 |
0.70 |
4 |
| C2N2H10 | rep739sys006g06pt100ab | 2.48 |
-0.89 |
0.60 |
0.60 |
1.03 |
0.67 |
4 |
| CN2H6O2 | rep739sys006g07pt100ab | 0.93 |
-1.27 |
-2.77 |
-2.77 |
-1.83 |
-1.23 |
4 |
| C2N2H4O2 | rep739sys006g08pt100ab | 0.84 |
0.97 |
0.24 |
0.24 |
0.80 |
0.30 |
4 |
| C2N2H8O2 | rep739sys006g09pt100ab | 0.78 |
0.25 |
-2.04 |
-2.04 |
-0.71 |
-0.58 |
4 |
| C5N2H8 | rep739sys006g10pt100ab | 2.37 |
-0.80 |
0.27 |
0.27 |
0.60 |
0.27 |
4 |
| C6N2H6 | rep739sys006g11pt100ab | 2.33 |
-0.74 |
0.16 |
0.16 |
0.52 |
0.53 |
4 |
| C6N2H10 | rep739sys006g12pt100ab | 2.48 |
-0.94 |
0.28 |
0.28 |
0.83 |
0.17 |
4 |
| C6N2H8O2 | rep739sys006g13pt100ab | 0.91 |
1.75 |
-0.84 |
-0.84 |
0.66 |
-0.49 |
4 |
| C10N2H10 | rep739sys006g14pt100ab | 2.40 |
-0.91 |
0.07 |
0.07 |
0.73 |
-0.29 |
4 |
| C3H8O | rep739sys007g02pt100ab | 2.04 |
1.44 |
-1.72 |
-1.72 |
-1.47 |
-0.24 |
4 |
| C5H8O | rep739sys007g03pt100ab | 2.28 |
3.41 |
0.21 |
0.21 |
0.61 |
1.75 |
4 |
| C4H6O | rep739sys007g05pt100ab | 2.26 |
0.62 |
-2.43 |
-2.43 |
-2.05 |
-1.04 |
4 |
| C6H6O | rep739sys007g06pt100ab | 2.23 |
2.74 |
-0.67 |
-0.67 |
-0.10 |
1.11 |
4 |
| C3H7OF | rep739sys007g07pt100ab | 2.15 |
1.22 |
7.79 |
7.79 |
8.08 |
8.68 |
4 |
| C4H5OF | rep739sys007g08pt100ab | 1.87 |
2.90 |
7.97 |
7.97 |
8.36 |
10.00 |
4 |
| C4H10O | rep739sys007g09pt100ab | 1.95 |
0.75 |
-2.33 |
-2.33 |
-1.90 |
-1.06 |
4 |
| C5H8O | rep739sys007g10pt100ab | 2.17 |
0.02 |
-2.86 |
-2.86 |
-2.22 |
-1.65 |
4 |
| CH6O | rep739sys007g12pt100ab | 2.44 |
0.73 |
-2.23 |
-2.23 |
-2.02 |
-0.66 |
4 |
| C3H6O | rep739sys007g13pt100ab | 2.33 |
2.68 |
0.02 |
0.02 |
0.25 |
1.40 |
4 |
| CH5OF | rep739sys007g14pt100ab | 1.89 |
2.30 |
9.85 |
9.85 |
9.30 |
10.76 |
4 |
| C2H8O | rep739sys007g15pt100ab | 2.21 |
0.04 |
-2.90 |
-2.90 |
-2.47 |
-1.49 |
4 |
| H4O | rep739sys007g17pt100ab | 2.38 |
0.31 |
-2.16 |
-2.16 |
-2.09 |
-0.77 |
4 |
| C2H4O | rep739sys007g18pt100ab | 2.32 |
1.73 |
-0.42 |
-0.42 |
-0.46 |
0.75 |
4 |
| H3OF | rep739sys007g19pt100ab | 1.80 |
0.74 |
8.24 |
8.24 |
7.10 |
8.52 |
4 |
| CH6O | rep739sys007g20pt100ab | 2.22 |
-0.24 |
-2.79 |
-2.79 |
-2.56 |
-1.52 |
4 |
| C9H12O | rep739sys008g01pt100ab | 2.04 |
-2.10 |
-1.43 |
-1.43 |
-0.15 |
-2.68 |
4 |
| C5H10O | rep739sys008g02pt100ab | 2.03 |
-2.27 |
-1.62 |
-1.62 |
-0.94 |
-2.03 |
4 |
| C5H8O | rep739sys008g03pt100ab | 1.98 |
-1.98 |
-1.49 |
-1.49 |
-0.99 |
-2.03 |
4 |
| C10H10O | rep739sys008g04pt100ab | 2.10 |
-2.62 |
-2.60 |
-2.60 |
-0.63 |
-4.28 |
4 |
| C6H8O | rep739sys008g05pt100ab | 2.23 |
-2.73 |
-2.54 |
-2.54 |
-1.47 |
-3.08 |
4 |
| C6H6O | rep739sys008g06pt100ab | 2.16 |
-2.17 |
-2.23 |
-2.23 |
-1.42 |
-2.98 |
4 |
| C4H10O | rep739sys008g07pt100ab | 1.54 |
-0.45 |
-1.43 |
-1.43 |
-0.93 |
-1.49 |
4 |
| C5H8O | rep739sys008g08pt100ab | 1.70 |
-1.09 |
-2.15 |
-2.15 |
-1.29 |
-2.07 |
4 |
| C7H10O | rep739sys008g09pt100ab | 2.29 |
-2.86 |
-2.31 |
-2.31 |
-0.99 |
-2.88 |
4 |
| C3H8O | rep739sys008g10pt100ab | 2.23 |
-2.77 |
-2.18 |
-2.18 |
-1.42 |
-2.24 |
4 |
| C3H6O | rep739sys008g11pt100ab | 2.24 |
-2.60 |
-2.03 |
-2.03 |
-1.45 |
-2.22 |
4 |
| C2H8O | rep739sys008g12pt100ab | 1.72 |
-1.27 |
-1.91 |
-1.91 |
-1.26 |
-1.66 |
4 |
| C6H8O | rep739sys008g13pt100ab | 2.12 |
-2.60 |
-1.85 |
-1.85 |
-0.89 |
-1.88 |
4 |
| C2H6O | rep739sys008g14pt100ab | 2.23 |
-2.65 |
-1.95 |
-1.95 |
-1.40 |
-1.77 |
4 |
| C2H4O | rep739sys008g15pt100ab | 2.14 |
-2.39 |
-1.79 |
-1.79 |
-1.38 |
-1.77 |
4 |
| CH6O | rep739sys008g16pt100ab | 1.78 |
-1.37 |
-1.75 |
-1.75 |
-1.32 |
-1.42 |
4 |
| C3NH9O | rep739sys009g01pt100ab | 2.25 |
0.22 |
0.42 |
0.42 |
0.65 |
0.68 |
4 |
| C4NH7O | rep739sys009g02pt100ab | 2.35 |
-1.53 |
-1.31 |
-1.31 |
-0.83 |
-1.95 |
4 |
| C4NH7O | rep739sys009g03pt100ab | 2.21 |
-0.16 |
0.31 |
0.31 |
0.55 |
0.53 |
4 |
| C5NH5O | rep739sys009g04pt100ab | 2.19 |
-1.42 |
-0.98 |
-0.98 |
-0.54 |
-1.67 |
4 |
| CNH7O | rep739sys009g05pt100ab | 2.32 |
-0.27 |
0.08 |
0.08 |
0.35 |
0.42 |
4 |
| C2NH5O | rep739sys009g06pt100ab | 2.28 |
-0.65 |
0.05 |
0.05 |
0.34 |
0.18 |
4 |
| C4NH11O | rep739sys009g07pt100ab | 2.30 |
0.12 |
0.51 |
0.51 |
0.89 |
0.70 |
4 |
| C5NH9O | rep739sys009g08pt100ab | 2.45 |
-1.86 |
-1.54 |
-1.54 |
-0.78 |
-2.34 |
4 |
| C2NH9O | rep739sys009g09pt100ab | 2.44 |
-0.47 |
0.11 |
0.11 |
0.53 |
0.33 |
4 |
| C4NH9O3 | rep739sys009g10pt100ab | 0.55 |
0.47 |
-0.96 |
-0.96 |
0.03 |
-1.33 |
4 |
| C5NH7O3 | rep739sys009g11pt100ab | 0.35 |
0.98 |
0.42 |
0.42 |
1.97 |
-0.34 |
4 |
| C2NH7O3 | rep739sys009g12pt100ab | 0.49 |
-0.56 |
-1.05 |
-1.05 |
0.04 |
-0.83 |
4 |
| C8NH11O | rep739sys009g13pt100ab | 2.23 |
0.12 |
0.30 |
0.30 |
0.74 |
0.44 |
4 |
| C9NH9O | rep739sys009g14pt100ab | 2.36 |
-1.81 |
-1.47 |
-1.47 |
-0.57 |
-2.42 |
4 |
| C6NH9O | rep739sys009g15pt100ab | 2.39 |
-0.57 |
-0.08 |
-0.08 |
0.44 |
0.00 |
4 |
| NH5O | rep739sys009g16pt100ab | 2.21 |
-0.20 |
0.09 |
0.09 |
0.27 |
0.70 |
4 |
| CNH3O | rep739sys009g17pt100ab | 2.19 |
-0.51 |
0.02 |
0.02 |
0.22 |
0.45 |
4 |
| CNH7O | rep739sys009g18pt100ab | 2.33 |
-0.33 |
0.13 |
0.13 |
0.43 |
0.70 |
4 |
| CNH5O3 | rep739sys009g19pt100ab | 0.77 |
-1.99 |
-1.37 |
-1.37 |
-0.65 |
-1.24 |
4 |
| C5NH7O | rep739sys009g20pt100ab | 2.32 |
-0.42 |
-0.03 |
-0.03 |
0.32 |
0.35 |
4 |
| C6H12O2 | rep739sys010g01pt100ab | 2.18 |
0.46 |
0.61 |
0.61 |
0.86 |
0.43 |
4 |
| C7H10O2 | rep739sys010g02pt100ab | 2.00 |
-0.80 |
-0.55 |
-0.55 |
0.00 |
-1.71 |
4 |
| C8H8O2 | rep739sys010g03pt100ab | 2.13 |
-1.54 |
-1.44 |
-1.44 |
-0.51 |
-2.53 |
4 |
| C4H10O2 | rep739sys010g04pt100ab | 2.20 |
-0.26 |
0.51 |
0.51 |
0.81 |
0.31 |
4 |
| C5H8O2 | rep739sys010g05pt100ab | 2.15 |
-1.28 |
-1.00 |
-1.00 |
-0.37 |
-1.98 |
4 |
| C2H8O2 | rep739sys010g06pt100ab | 2.32 |
-0.84 |
0.10 |
0.10 |
0.43 |
-0.02 |
4 |
| C3H8O2 | rep739sys010g07pt100ab | 2.15 |
0.03 |
0.36 |
0.36 |
0.56 |
0.56 |
4 |
| C4H6O2 | rep739sys010g08pt100ab | 2.19 |
-1.36 |
-0.84 |
-0.84 |
-0.41 |
-1.61 |
4 |
| CH6O2 | rep739sys010g09pt100ab | 2.23 |
-0.52 |
0.05 |
0.05 |
0.28 |
0.34 |
4 |
| H4O2 | rep739sys010g10pt100ab | 2.13 |
-0.27 |
0.00 |
0.00 |
0.16 |
0.62 |
4 |
| C2PH7 | rep739sys011g02pt100ab | 2.79 |
1.60 |
1.12 |
1.12 |
1.28 |
6.07 |
4 |
| C4PH7 | rep739sys011g03pt100ab | 3.06 |
2.02 |
2.75 |
2.75 |
3.14 |
8.40 |
4 |
| C2PH6F | rep739sys011g04pt100ab | 4.01 |
3.15 |
11.84 |
11.84 |
12.13 |
15.55 |
4 |
| C3PH9 | rep739sys011g05pt100ab | 2.81 |
0.52 |
-0.14 |
-0.14 |
0.27 |
3.97 |
4 |
| PH5 | rep739sys011g07pt100ab | 2.68 |
1.64 |
1.31 |
1.31 |
1.41 |
6.05 |
4 |
| C2PH5 | rep739sys011g08pt100ab | 2.90 |
1.83 |
2.25 |
2.25 |
2.52 |
8.24 |
4 |
| PH4F | rep739sys011g09pt100ab | 3.88 |
1.49 |
11.34 |
11.34 |
11.49 |
17.29 |
4 |
| CPH7 | rep739sys011g10pt100ab | 2.62 |
0.56 |
-0.07 |
-0.07 |
0.23 |
3.85 |
4 |
| C3PH11 | rep739sys011g12pt100ab | 3.06 |
1.60 |
0.95 |
0.95 |
1.22 |
6.97 |
4 |
| C5PH11 | rep739sys011g13pt100ab | 3.38 |
1.79 |
2.64 |
2.64 |
3.28 |
9.79 |
4 |
| C3PH10F | rep739sys011g14pt100ab | 5.14 |
0.16 |
10.25 |
10.25 |
10.78 |
15.47 |
4 |
| C4PH13 | rep739sys011g15pt100ab | 2.94 |
0.19 |
-0.77 |
-0.77 |
-0.19 |
3.88 |
4 |
| C8PH11 | rep739sys012g01pt100ab | 2.96 |
-3.54 |
-4.27 |
-4.27 |
-2.98 |
-4.72 |
4 |
| C4PH9 | rep739sys012g02pt100ab | 2.65 |
-2.84 |
-3.33 |
-3.33 |
-2.76 |
-3.11 |
4 |
| C4PH7 | rep739sys012g03pt100ab | 2.58 |
-2.82 |
-3.11 |
-3.11 |
-2.69 |
-3.09 |
4 |
| C3PH9 | rep739sys012g04pt100ab | 2.34 |
0.82 |
0.07 |
0.07 |
0.41 |
3.83 |
4 |
| C6PH9 | rep739sys012g05pt100ab | 2.72 |
-3.05 |
-3.52 |
-3.52 |
-2.65 |
-5.14 |
4 |
| C2PH7 | rep739sys012g06pt100ab | 2.53 |
-2.71 |
-2.99 |
-2.99 |
-2.58 |
-3.37 |
4 |
| C2PH5 | rep739sys012g07pt100ab | 2.42 |
-2.54 |
-2.71 |
-2.71 |
-2.44 |
-3.13 |
4 |
| CPH7 | rep739sys012g08pt100ab | 2.17 |
0.79 |
0.28 |
0.28 |
0.50 |
3.25 |
4 |
| C9PH15 | rep739sys012g09pt100ab | 3.12 |
-3.99 |
-4.81 |
-4.81 |
-2.95 |
-4.84 |
4 |
| C5PH13 | rep739sys012g10pt100ab | 2.69 |
-3.23 |
-3.67 |
-3.67 |
-2.90 |
-3.80 |
4 |
| C5PH11 | rep739sys012g11pt100ab | 2.59 |
-3.02 |
-3.35 |
-3.35 |
-2.77 |
-3.53 |
4 |
| C4PH13 | rep739sys012g12pt100ab | 2.36 |
0.14 |
-0.73 |
-0.73 |
-0.20 |
3.02 |
4 |
| C2PNH8 | rep739sys013g01pt100ab | 2.54 |
-1.23 |
-1.42 |
-1.42 |
-1.09 |
0.58 |
4 |
| C3PNH6 | rep739sys013g02pt100ab | 2.37 |
-0.89 |
-1.24 |
-1.24 |
-1.01 |
0.35 |
4 |
| C3PNH10 | rep739sys013g03pt100ab | 2.71 |
-1.43 |
-1.95 |
-1.95 |
-1.36 |
-0.07 |
4 |
| PNH6 | rep739sys013g04pt100ab | 2.45 |
-0.71 |
-0.34 |
-0.34 |
-0.08 |
-0.75 |
4 |
| CPNH4 | rep739sys013g05pt100ab | 2.30 |
-0.45 |
-0.34 |
-0.34 |
-0.17 |
-0.90 |
4 |
| CPNH8 | rep739sys013g06pt100ab | 2.60 |
-0.87 |
-0.71 |
-0.71 |
-0.26 |
-1.46 |
4 |
| CPNH6O2 | rep739sys013g07pt100ab | 1.43 |
-0.40 |
-2.33 |
-2.33 |
-1.91 |
-2.00 |
4 |
| C7PNH10 | rep739sys013g08pt100ab | 2.81 |
-1.50 |
-2.10 |
-2.10 |
-1.42 |
-0.49 |
4 |
| C5PNH8 | rep739sys013g09pt100ab | 2.62 |
-0.96 |
-0.93 |
-0.93 |
-0.41 |
-1.87 |
4 |
| C3PNH12 | rep739sys013g10pt100ab | 2.46 |
-1.14 |
-0.85 |
-0.85 |
-0.51 |
0.53 |
4 |
| C4PNH10 | rep739sys013g11pt100ab | 2.43 |
-0.85 |
-0.97 |
-0.97 |
-0.68 |
0.42 |
4 |
| C4PNH14 | rep739sys013g12pt100ab | 2.64 |
-1.31 |
-1.26 |
-1.26 |
-0.67 |
-0.05 |
4 |
| C4PNH12O2 | rep739sys013g13pt100ab | 1.59 |
-0.78 |
-2.97 |
-2.97 |
-1.70 |
-1.53 |
4 |
| C8PNH14 | rep739sys013g14pt100ab | 2.64 |
-1.38 |
-1.48 |
-1.48 |
-0.78 |
-0.17 |
4 |
| C3PNH8O2 | rep739sys013g15pt100ab | 1.61 |
-0.45 |
-1.93 |
-1.93 |
-1.17 |
-1.51 |
4 |
| C5PH11O | rep739sys014g01pt100ab | 2.33 |
0.21 |
-0.54 |
-0.54 |
-0.15 |
0.17 |
4 |
| C6PH9O | rep739sys014g02pt100ab | 2.57 |
-1.65 |
-2.27 |
-2.27 |
-1.61 |
-3.99 |
4 |
| C3PH9O | rep739sys014g03pt100ab | 2.57 |
-0.51 |
-1.24 |
-1.24 |
-0.78 |
-0.59 |
4 |
| C3PH9O | rep739sys014g04pt100ab | 2.25 |
0.88 |
0.45 |
0.45 |
0.75 |
-0.98 |
4 |
| C4PH7O | rep739sys014g05pt100ab | 2.38 |
-1.25 |
-1.86 |
-1.86 |
-1.35 |
-4.02 |
4 |
| CPH7O | rep739sys014g06pt100ab | 2.45 |
0.14 |
-0.29 |
-0.29 |
0.06 |
-1.40 |
4 |
| C6PH15O | rep739sys014g07pt100ab | 2.36 |
0.53 |
-0.55 |
-0.55 |
-0.13 |
0.31 |
4 |
| C7PH13O | rep739sys014g08pt100ab | 2.65 |
-1.55 |
-2.58 |
-2.58 |
-1.79 |
-4.09 |
4 |
| C4PH13O | rep739sys014g09pt100ab | 2.60 |
-0.21 |
-1.16 |
-1.16 |
-0.67 |
-0.64 |
4 |
| C2PH7O | rep739sys014g10pt100ab | 2.50 |
-0.39 |
-0.99 |
-0.99 |
-0.74 |
0.39 |
4 |
| PH5O | rep739sys014g11pt100ab | 2.40 |
0.22 |
-0.14 |
-0.14 |
0.06 |
-0.48 |
4 |
| C3PH11O | rep739sys014g12pt100ab | 2.49 |
-0.20 |
-0.97 |
-0.97 |
-0.67 |
0.19 |
4 |
| C4P2H10 | rep739sys015g01pt100ab | 2.83 |
0.93 |
-1.09 |
-1.09 |
-0.67 |
5.86 |
4 |
| C2P2H8 | rep739sys015g02pt100ab | 2.67 |
1.14 |
-0.69 |
-0.69 |
-0.41 |
3.54 |
4 |
| P2H6 | rep739sys015g03pt100ab | 2.58 |
1.41 |
-0.21 |
-0.21 |
-0.02 |
1.80 |
4 |
| C5P2H14 | rep739sys015g04pt100ab | 2.85 |
-0.41 |
-1.80 |
-1.80 |
-1.26 |
2.98 |
4 |
| C3P2H12 | rep739sys015g05pt100ab | 2.67 |
-0.01 |
-1.11 |
-1.11 |
-0.73 |
0.54 |
4 |
| C6P2H18 | rep739sys015g06pt100ab | 2.79 |
-1.83 |
-2.15 |
-2.15 |
-1.54 |
0.21 |
4 |
| H4S | rep739sys016g02pt100ab | 2.44 |
2.31 |
-0.13 |
-0.13 |
-0.03 |
1.57 |
4 |
| C2H4S | rep739sys016g03pt100ab | 2.67 |
1.40 |
-0.10 |
-0.10 |
0.12 |
1.80 |
4 |
| H3SF | rep739sys016g04pt100ab | 3.23 |
-2.03 |
1.27 |
1.27 |
1.38 |
6.08 |
4 |
| CH6S | rep739sys016g05pt100ab | 2.54 |
1.07 |
-0.91 |
-0.91 |
-0.60 |
0.68 |
4 |
| CH6S | rep739sys016g07pt100ab | 2.54 |
2.45 |
-0.08 |
-0.08 |
0.07 |
1.66 |
4 |
| C3H6S | rep739sys016g08pt100ab | 2.66 |
1.71 |
0.28 |
0.28 |
0.59 |
2.35 |
4 |
| CH5SF | rep739sys016g09pt100ab | 3.60 |
-1.23 |
2.06 |
2.06 |
2.26 |
7.74 |
4 |
| C2H8S | rep739sys016g10pt100ab | 2.51 |
1.14 |
-0.86 |
-0.86 |
-0.48 |
0.69 |
4 |
| C3H8S | rep739sys016g12pt100ab | 2.41 |
2.62 |
0.01 |
0.01 |
0.12 |
1.83 |
4 |
| C5H8S | rep739sys016g13pt100ab | 2.67 |
1.87 |
0.58 |
0.58 |
0.84 |
2.57 |
4 |
| C3H7SF | rep739sys016g14pt100ab | 3.54 |
-0.01 |
1.93 |
1.93 |
2.07 |
6.39 |
4 |
| C4H10S | rep739sys016g15pt100ab | 2.46 |
1.42 |
-0.38 |
-0.38 |
-0.02 |
1.32 |
4 |
| C4H6S | rep739sys016g17pt100ab | 2.40 |
2.22 |
-0.32 |
-0.32 |
-0.13 |
1.23 |
4 |
| C6H6S | rep739sys016g18pt100ab | 2.74 |
1.60 |
0.02 |
0.02 |
0.42 |
2.03 |
4 |
| C4H5SF | rep739sys016g19pt100ab | 3.62 |
-1.44 |
1.67 |
1.67 |
1.95 |
6.84 |
4 |
| C5H8S | rep739sys016g20pt100ab | 2.51 |
1.09 |
-0.98 |
-0.98 |
-0.53 |
0.52 |
4 |
| C6H8S | rep739sys017g01pt100ab | 2.60 |
-2.42 |
-2.94 |
-2.94 |
-2.02 |
-2.58 |
4 |
| C2H6S | rep739sys017g02pt100ab | 2.35 |
-1.89 |
-2.32 |
-2.32 |
-1.86 |
-1.88 |
4 |
| C2H4S | rep739sys017g03pt100ab | 2.27 |
-1.99 |
-2.07 |
-2.07 |
-1.79 |
-1.92 |
4 |
| CH6S | rep739sys017g04pt100ab | 1.91 |
2.48 |
-0.62 |
-0.62 |
-0.42 |
1.11 |
4 |
| C7H10S | rep739sys017g05pt100ab | 2.53 |
-2.67 |
-2.84 |
-2.84 |
-1.76 |
-2.74 |
4 |
| C3H8S | rep739sys017g06pt100ab | 2.35 |
-2.09 |
-2.35 |
-2.35 |
-1.79 |
-2.10 |
4 |
| C3H6S | rep739sys017g07pt100ab | 2.34 |
-2.24 |
-2.15 |
-2.15 |
-1.78 |
-2.16 |
4 |
| C2H8S | rep739sys017g08pt100ab | 1.91 |
2.29 |
-0.70 |
-0.70 |
-0.39 |
0.89 |
4 |
| C9H12S | rep739sys017g09pt100ab | 2.23 |
-2.10 |
-3.14 |
-3.14 |
-2.08 |
-2.57 |
4 |
| C5H10S | rep739sys017g10pt100ab | 2.23 |
-1.45 |
-2.69 |
-2.69 |
-2.19 |
-1.89 |
4 |
| C5H8S | rep739sys017g11pt100ab | 2.17 |
-1.69 |
-2.48 |
-2.48 |
-2.16 |
-1.98 |
4 |
| C4H10S | rep739sys017g12pt100ab | 1.68 |
3.81 |
-0.75 |
-0.75 |
-0.50 |
1.47 |
4 |
| C10H10S | rep739sys017g13pt100ab | 2.55 |
-2.01 |
-3.06 |
-3.06 |
-1.58 |
-2.95 |
4 |
| C6H8S | rep739sys017g14pt100ab | 2.36 |
-2.00 |
-2.46 |
-2.46 |
-1.76 |
-2.34 |
4 |
| C6H6S | rep739sys017g15pt100ab | 2.27 |
-1.87 |
-2.22 |
-2.22 |
-1.73 |
-2.19 |
4 |
| C5H8S | rep739sys017g16pt100ab | 1.96 |
2.42 |
-0.74 |
-0.74 |
-0.33 |
0.86 |
4 |
| NH5S | rep739sys018g01pt100ab | 2.50 |
1.53 |
-0.88 |
-0.88 |
-0.54 |
-0.31 |
4 |
| CNH3S | rep739sys018g02pt100ab | 2.19 |
1.52 |
-0.82 |
-0.82 |
-0.62 |
-0.41 |
4 |
| CNH7S | rep739sys018g03pt100ab | 2.39 |
1.91 |
-0.61 |
-0.61 |
-0.24 |
-0.31 |
4 |
| C2NH5S | rep739sys018g04pt100ab | 2.22 |
1.79 |
-0.67 |
-0.67 |
-0.43 |
-0.35 |
4 |
| CNH7S | rep739sys018g05pt100ab | 2.63 |
1.07 |
-1.17 |
-1.17 |
-0.61 |
-0.45 |
4 |
| C2NH9S | rep739sys018g06pt100ab | 2.67 |
1.26 |
-1.04 |
-1.04 |
-0.41 |
-0.53 |
4 |
| CNH5SO2 | rep739sys018g07pt100ab | 1.44 |
2.07 |
-2.61 |
-2.61 |
-2.24 |
0.54 |
4 |
| C2NH7SO2 | rep739sys018g08pt100ab | 1.22 |
2.25 |
-2.74 |
-2.74 |
-2.23 |
0.85 |
4 |
| C5NH7S | rep739sys018g09pt100ab | 2.71 |
0.43 |
-1.76 |
-1.76 |
-1.16 |
-1.07 |
4 |
| C6NH9S | rep739sys018g10pt100ab | 2.51 |
0.95 |
-1.41 |
-1.41 |
-0.71 |
-0.90 |
4 |
| C3NH9S | rep739sys018g11pt100ab | 2.28 |
1.12 |
-1.69 |
-1.69 |
-1.31 |
-0.68 |
4 |
| C4NH7S | rep739sys018g12pt100ab | 2.08 |
1.09 |
-1.24 |
-1.24 |
-0.99 |
-0.46 |
4 |
| C4NH11S | rep739sys018g13pt100ab | 2.38 |
0.44 |
-2.40 |
-2.40 |
-1.81 |
-0.97 |
4 |
| C4NH9SO2 | rep739sys018g14pt100ab | 1.21 |
2.45 |
-2.34 |
-2.34 |
-1.90 |
0.97 |
4 |
| C8NH11S | rep739sys018g15pt100ab | 2.43 |
-0.32 |
-2.78 |
-2.78 |
-2.09 |
-1.46 |
4 |
| C4NH7S | rep739sys018g16pt100ab | 2.42 |
0.81 |
-1.99 |
-1.99 |
-1.52 |
-2.02 |
4 |
| C5NH5S | rep739sys018g17pt100ab | 2.13 |
1.05 |
-1.68 |
-1.68 |
-1.37 |
-1.25 |
4 |
| C5NH9S | rep739sys018g18pt100ab | 2.48 |
0.43 |
-2.31 |
-2.31 |
-1.55 |
-2.13 |
4 |
| C5NH7SO2 | rep739sys018g19pt100ab | 1.27 |
2.39 |
-2.16 |
-2.16 |
-1.39 |
1.12 |
4 |
| C9NH9S | rep739sys018g20pt100ab | 2.51 |
0.02 |
-2.61 |
-2.61 |
-1.76 |
-2.45 |
4 |
| C3H8SO | rep739sys019g01pt100ab | 2.06 |
-0.69 |
-1.68 |
-1.68 |
-1.34 |
0.30 |
4 |
| C4H6SO | rep739sys019g02pt100ab | 2.15 |
-2.22 |
-3.67 |
-3.67 |
-3.11 |
-1.56 |
4 |
| C4H10SO | rep739sys019g03pt100ab | 2.04 |
-0.50 |
-1.12 |
-1.12 |
-0.75 |
0.25 |
4 |
| C5H8SO | rep739sys019g04pt100ab | 2.21 |
-2.23 |
-3.60 |
-3.60 |
-2.94 |
-1.65 |
4 |
| CH6SO | rep739sys019g05pt100ab | 2.18 |
-1.19 |
-1.87 |
-1.87 |
-1.47 |
0.02 |
4 |
| C2H8SO | rep739sys019g06pt100ab | 2.26 |
-1.11 |
-1.53 |
-1.53 |
-1.09 |
-0.15 |
4 |
| C6H12SO | rep739sys019g07pt100ab | 1.84 |
-0.77 |
-2.00 |
-2.00 |
-1.59 |
0.54 |
4 |
| C7H10SO | rep739sys019g08pt100ab | 2.03 |
-2.25 |
-4.32 |
-4.32 |
-3.68 |
-1.02 |
4 |
| C4H10SO | rep739sys019g09pt100ab | 1.93 |
-1.20 |
-2.53 |
-2.53 |
-2.07 |
0.31 |
4 |
| C7H10SO | rep739sys019g10pt100ab | 2.07 |
-1.69 |
-2.80 |
-2.80 |
-2.31 |
-0.82 |
4 |
| C8H8SO | rep739sys019g11pt100ab | 2.21 |
-2.49 |
-3.75 |
-3.75 |
-2.98 |
-1.78 |
4 |
| C5H8SO | rep739sys019g12pt100ab | 2.31 |
-2.19 |
-3.23 |
-3.23 |
-2.66 |
-1.12 |
4 |
| H4SO | rep739sys019g13pt100ab | 2.11 |
-0.95 |
-1.51 |
-1.51 |
-1.28 |
0.32 |
4 |
| CH6SO | rep739sys019g14pt100ab | 2.17 |
-0.85 |
-1.17 |
-1.17 |
-0.91 |
0.10 |
4 |
| C3H8SO | rep739sys019g15pt100ab | 1.98 |
-1.01 |
-2.09 |
-2.09 |
-1.82 |
0.41 |
4 |
| C4H6SO | rep739sys019g16pt100ab | 2.19 |
-1.93 |
-2.64 |
-2.64 |
-2.30 |
-0.96 |
4 |
| C2PH7S | rep739sys020g01pt100ab | 2.69 |
-0.89 |
0.35 |
0.35 |
0.66 |
-0.11 |
4 |
| C3PH9S | rep739sys020g02pt100ab | 2.73 |
-0.93 |
0.15 |
0.15 |
0.56 |
-0.10 |
4 |
| PH5S | rep739sys020g03pt100ab | 2.49 |
-0.45 |
1.01 |
1.01 |
1.21 |
-0.60 |
4 |
| CPH7S | rep739sys020g04pt100ab | 2.51 |
-0.43 |
0.92 |
0.92 |
1.19 |
-0.72 |
4 |
| C5PH11S | rep739sys020g05pt100ab | 2.69 |
0.19 |
1.22 |
1.22 |
1.66 |
1.06 |
4 |
| C3PH9S | rep739sys020g06pt100ab | 2.41 |
0.62 |
1.99 |
1.99 |
2.29 |
0.65 |
4 |
| C6PH9S | rep739sys020g07pt100ab | 2.60 |
-1.70 |
-0.11 |
-0.11 |
0.42 |
-0.46 |
4 |
| C4PH7S | rep739sys020g08pt100ab | 2.41 |
-1.55 |
0.17 |
0.17 |
0.52 |
-0.89 |
4 |
| C3PH11S | rep739sys020g09pt100ab | 2.83 |
-0.91 |
0.05 |
0.05 |
0.53 |
-0.32 |
4 |
| C4PH13S | rep739sys020g10pt100ab | 2.84 |
-0.98 |
-0.22 |
-0.22 |
0.35 |
-0.42 |
4 |
| C6PH15S | rep739sys020g11pt100ab | 2.70 |
-0.03 |
0.64 |
0.64 |
1.31 |
0.66 |
4 |
| C7PH13S | rep739sys020g12pt100ab | 2.68 |
-2.11 |
-0.80 |
-0.80 |
-0.09 |
-0.87 |
4 |
| H4S2 | rep739sys021g01pt100ab | 2.26 |
0.75 |
-0.16 |
-0.16 |
0.01 |
-0.98 |
4 |
| CH6S2 | rep739sys021g02pt100ab | 2.31 |
0.71 |
-0.08 |
-0.08 |
0.16 |
-0.97 |
4 |
| C2H8S2 | rep739sys021g03pt100ab | 2.35 |
0.61 |
-0.01 |
-0.01 |
0.31 |
-0.92 |
4 |
| C3H8S2 | rep739sys021g04pt100ab | 2.10 |
1.54 |
-0.24 |
-0.24 |
0.00 |
-0.76 |
4 |
| C4H10S2 | rep739sys021g05pt100ab | 2.10 |
1.51 |
-0.07 |
-0.07 |
0.26 |
-0.69 |
4 |
| C6H12S2 | rep739sys021g06pt100ab | 2.23 |
2.34 |
-0.23 |
-0.23 |
0.09 |
-0.33 |
4 |
| C4H6S2 | rep739sys021g07pt100ab | 2.33 |
0.88 |
-0.59 |
-0.59 |
-0.23 |
-1.38 |
4 |
| C5H8S2 | rep739sys021g08pt100ab | 2.36 |
0.95 |
-0.59 |
-0.59 |
-0.11 |
-1.42 |
4 |
| C7H10S2 | rep739sys021g09pt100ab | 2.35 |
1.66 |
-1.02 |
-1.02 |
-0.54 |
-1.23 |
4 |
| C8H8S2 | rep739sys021g10pt100ab | 2.28 |
1.08 |
-0.78 |
-0.78 |
-0.17 |
-1.94 |
4 |
| CNH2F | rep739sys022g02pt100ab | 2.07 |
-1.10 |
0.76 |
0.76 |
1.02 |
2.11 |
4 |
| C3NH2F | rep739sys022g03pt100ab | 2.29 |
-1.40 |
1.00 |
1.00 |
1.35 |
2.17 |
4 |
| CNHF2 | rep739sys022g04pt100ab | 2.62 |
-1.44 |
1.18 |
1.18 |
1.46 |
2.34 |
4 |
| C2NH4F | rep739sys022g05pt100ab | 2.10 |
-1.28 |
0.96 |
0.96 |
1.42 |
2.42 |
4 |
| CH5F | rep739sys022g07pt100ab | 1.97 |
-0.26 |
3.18 |
3.18 |
2.91 |
4.95 |
4 |
| C3H5F | rep739sys022g08pt100ab | 1.84 |
1.98 |
6.36 |
6.36 |
5.98 |
9.86 |
4 |
| CH4F2 | rep739sys022g09pt100ab | 1.22 |
2.75 |
17.23 |
17.23 |
16.15 |
23.72 |
4 |
| C2H7F | rep739sys022g10pt100ab | 1.88 |
-0.83 |
2.27 |
2.27 |
2.28 |
4.00 |
4 |
| C7NH6F | rep739sys023g01pt100ab | 1.83 |
-1.41 |
-0.65 |
-0.65 |
0.41 |
-1.84 |
4 |
| C3NH4F | rep739sys023g02pt100ab | 1.99 |
-1.86 |
-1.07 |
-1.07 |
-0.37 |
-1.63 |
4 |
| C3NH2F | rep739sys023g03pt100ab | 1.92 |
-1.25 |
-0.39 |
-0.39 |
0.02 |
-1.24 |
4 |
| C2NH4F | rep739sys023g04pt100ab | 1.51 |
-0.05 |
1.31 |
1.31 |
1.82 |
1.08 |
4 |
| C7H9F | rep739sys023g05pt100ab | 2.32 |
-2.66 |
-0.92 |
-0.92 |
-0.27 |
-1.89 |
4 |
| C3H7F | rep739sys023g06pt100ab | 2.08 |
-2.85 |
-1.24 |
-1.24 |
-0.73 |
-1.63 |
4 |
| C3H5F | rep739sys023g07pt100ab | 2.17 |
-2.66 |
-1.18 |
-1.18 |
-1.00 |
-1.66 |
4 |
| C2H7F | rep739sys023g08pt100ab | 1.52 |
-1.00 |
1.19 |
1.19 |
1.15 |
0.64 |
4 |
| CN2H3F | rep739sys024g01pt100ab | 1.88 |
-1.26 |
-2.02 |
-2.02 |
-1.44 |
-2.78 |
4 |
| C2N2HF | rep739sys024g02pt100ab | 1.72 |
0.21 |
-0.25 |
-0.25 |
0.07 |
-1.39 |
4 |
| C2N2H5F | rep739sys024g03pt100ab | 2.06 |
-1.40 |
-1.93 |
-1.93 |
-1.17 |
-2.87 |
4 |
| CNH6F | rep739sys024g04pt100ab | 2.26 |
-2.00 |
-0.68 |
-0.68 |
-0.19 |
-0.52 |
4 |
| C2NH4F | rep739sys024g05pt100ab | 2.02 |
-0.65 |
0.27 |
0.27 |
0.60 |
-0.02 |
4 |
| C2NH8F | rep739sys024g06pt100ab | 2.23 |
-1.97 |
-0.44 |
-0.44 |
0.19 |
-0.53 |
4 |
| C2N2H3O2F | rep739sys024g07pt100ab | 0.83 |
-0.63 |
2.77 |
2.77 |
3.62 |
0.09 |
4 |
| C6N2H5F | rep739sys024g08pt100ab | 2.19 |
-1.40 |
-1.65 |
-1.65 |
-0.76 |
-2.85 |
4 |
| C6NH8F | rep739sys024g09pt100ab | 2.24 |
-1.67 |
-0.52 |
-0.52 |
0.32 |
-0.84 |
4 |
| C4NH6OF | rep739sys025g01pt100ab | 1.08 |
-3.41 |
-4.44 |
-4.44 |
-3.88 |
-4.74 |
4 |
| C5NH4OF | rep739sys025g02pt100ab | 1.58 |
-3.79 |
-2.89 |
-2.89 |
-2.07 |
-3.72 |
4 |
| C2NH4OF | rep739sys025g03pt100ab | 1.19 |
-3.51 |
-3.93 |
-3.93 |
-3.37 |
-4.29 |
4 |
| C4H9OF | rep739sys025g04pt100ab | 1.72 |
-2.89 |
-1.06 |
-1.06 |
-0.52 |
-1.84 |
4 |
| C5H7OF | rep739sys025g05pt100ab | 1.78 |
-3.60 |
-2.08 |
-2.08 |
-1.27 |
-3.09 |
4 |
| C2H7OF | rep739sys025g06pt100ab | 1.94 |
-3.40 |
-1.06 |
-1.06 |
-0.62 |
-1.78 |
4 |
| CNH2OF | rep739sys025g07pt100ab | 1.31 |
-3.68 |
-4.06 |
-4.06 |
-3.65 |
-4.45 |
4 |
| CH5OF | rep739sys025g08pt100ab | 1.94 |
-3.26 |
-1.02 |
-1.02 |
-0.69 |
-1.40 |
4 |
| C3PNH5F | rep739sys026g01pt100ab | 2.51 |
-3.85 |
-3.80 |
-3.80 |
-3.31 |
-5.64 |
4 |
| C3PH8F | rep739sys026g02pt100ab | 2.43 |
-0.63 |
-0.21 |
-0.21 |
0.27 |
1.30 |
4 |
| CPNH3F | rep739sys026g03pt100ab | 2.25 |
-3.79 |
-3.79 |
-3.79 |
-3.52 |
-4.78 |
4 |
| CPH6F | rep739sys026g04pt100ab | 2.35 |
-0.47 |
0.14 |
0.14 |
0.44 |
0.52 |
4 |
| C4PNH9F | rep739sys026g05pt100ab | 2.91 |
-5.23 |
-5.61 |
-5.61 |
-4.83 |
-7.03 |
4 |
| C4PH12F | rep739sys026g06pt100ab | 2.69 |
-1.29 |
-0.99 |
-0.99 |
-0.31 |
0.42 |
4 |
| CNH2SF | rep739sys027g01pt100ab | 1.95 |
-0.75 |
-3.92 |
-3.92 |
-3.67 |
-0.66 |
4 |
| C2NH4SF | rep739sys027g02pt100ab | 1.83 |
-0.65 |
-3.93 |
-3.93 |
-3.61 |
-0.45 |
4 |
| CH5SF | rep739sys027g03pt100ab | 1.96 |
1.71 |
-1.16 |
-1.16 |
-0.87 |
2.19 |
4 |
| C2H7SF | rep739sys027g04pt100ab | 1.94 |
1.61 |
-1.12 |
-1.12 |
-0.76 |
2.13 |
4 |
| C4NH6SF | rep739sys027g05pt100ab | 1.74 |
-0.10 |
-3.70 |
-3.70 |
-3.41 |
0.23 |
4 |
| C4H9SF | rep739sys027g06pt100ab | 1.89 |
2.57 |
-1.46 |
-1.46 |
-1.11 |
2.92 |
4 |
| C5NH4SF | rep739sys027g07pt100ab | 2.05 |
-0.65 |
-3.28 |
-3.28 |
-2.80 |
-0.42 |
4 |
| C5H7SF | rep739sys027g08pt100ab | 2.00 |
1.37 |
-1.53 |
-1.53 |
-0.98 |
1.48 |
4 |
| C2N2F2 | rep739sys028g01pt100ab | 1.49 |
-1.37 |
1.06 |
1.06 |
1.40 |
-0.59 |
4 |
| C2NH3F2 | rep739sys028g02pt100ab | 1.10 |
-1.93 |
1.84 |
1.84 |
2.26 |
0.06 |
4 |
| C2H6F2 | rep739sys028g03pt100ab | 0.98 |
-2.16 |
2.82 |
2.82 |
3.29 |
1.44 |
4 |
| CNH2Cl | rep739sys029g02pt100ab | 2.31 |
-1.12 |
-0.85 |
-0.85 |
-0.61 |
-0.62 |
4 |
| C3NH2Cl | rep739sys029g03pt100ab | 2.54 |
-1.54 |
-0.34 |
-0.34 |
0.00 |
-0.90 |
4 |
| CNHClF | rep739sys029g04pt100ab | 2.94 |
-2.76 |
0.50 |
0.50 |
0.69 |
1.38 |
4 |
| C2NH4Cl | rep739sys029g05pt100ab | 2.41 |
-1.73 |
-0.98 |
-0.98 |
-0.52 |
-1.59 |
4 |
| CH5Cl | rep739sys029g07pt100ab | 2.39 |
-0.77 |
0.06 |
0.06 |
0.27 |
0.27 |
4 |
| C3H5Cl | rep739sys029g08pt100ab | 2.57 |
-0.62 |
1.15 |
1.15 |
1.48 |
0.88 |
4 |
| CH4ClF | rep739sys029g09pt100ab | 2.78 |
-1.61 |
3.32 |
3.32 |
3.44 |
6.37 |
4 |
| C2H7Cl | rep739sys029g10pt100ab | 2.31 |
-1.76 |
-0.80 |
-0.80 |
-0.29 |
-1.34 |
4 |
| C7NH6Cl | rep739sys030g01pt100ab | 2.16 |
-3.17 |
-3.81 |
-3.81 |
-2.53 |
-6.63 |
4 |
| C3NH4Cl | rep739sys030g02pt100ab | 2.29 |
-2.99 |
-3.48 |
-3.48 |
-2.69 |
-4.79 |
4 |
| C3NH2Cl | rep739sys030g03pt100ab | 2.22 |
-2.62 |
-2.77 |
-2.77 |
-2.28 |
-4.14 |
4 |
| C2NH4Cl | rep739sys030g04pt100ab | 1.76 |
-1.37 |
-2.38 |
-2.38 |
-1.91 |
-2.33 |
4 |
| C7H9Cl | rep739sys030g05pt100ab | 2.33 |
-4.02 |
-2.85 |
-2.85 |
-1.58 |
-5.98 |
4 |
| C3H7Cl | rep739sys030g06pt100ab | 2.26 |
-3.31 |
-2.85 |
-2.85 |
-2.01 |
-4.32 |
4 |
| C3H5Cl | rep739sys030g07pt100ab | 2.22 |
-3.08 |
-2.26 |
-2.26 |
-1.72 |
-3.82 |
4 |
| C2H7Cl | rep739sys030g08pt100ab | 1.65 |
-1.91 |
-2.16 |
-2.16 |
-1.72 |
-2.32 |
4 |
| CN2H3Cl | rep739sys031g01pt100ab | 2.07 |
-4.25 |
-3.31 |
-3.92 |
-3.29 |
-5.76 |
4 |
| C2N2HCl | rep739sys031g02pt100ab | 1.82 |
-3.41 |
-1.56 |
-2.45 |
-2.09 |
-4.45 |
4 |
| C2N2H5Cl | rep739sys031g03pt100ab | 2.14 |
-4.50 |
-3.08 |
-3.94 |
-3.07 |
-6.37 |
4 |
| CNH6Cl | rep739sys031g04pt100ab | 2.26 |
-2.62 |
-1.22 |
-1.24 |
-0.66 |
-2.78 |
4 |
| C2NH4Cl | rep739sys031g05pt100ab | 2.09 |
-2.49 |
-0.90 |
-0.96 |
-0.56 |
-2.56 |
4 |
| C2NH8Cl | rep739sys031g06pt100ab | 2.35 |
-3.13 |
-1.42 |
-1.46 |
-0.62 |
-3.46 |
4 |
| C2N2H3ClO2 | rep739sys031g07pt100ab | 1.33 |
-2.46 |
-0.72 |
-1.41 |
-0.58 |
-4.27 |
4 |
| C2NH6ClO2 | rep739sys031g08pt100ab | 0.22 |
-2.47 |
-0.23 |
-3.41 |
-2.60 |
-3.89 |
4 |
| C6N2H5Cl | rep739sys031g09pt100ab | 2.40 |
-4.76 |
-2.14 |
-3.61 |
-2.63 |
-6.67 |
4 |
| C6NH8Cl | rep739sys031g10pt100ab | 2.33 |
-3.43 |
-1.70 |
-1.80 |
-0.78 |
-4.01 |
4 |
| C4NH6ClO | rep739sys032g01pt100ab | 1.61 |
-3.32 |
2.74 |
-4.28 |
-3.68 |
-4.87 |
4 |
| C5NH4ClO | rep739sys032g02pt100ab | 1.93 |
-3.36 |
-0.49 |
-3.96 |
-3.04 |
-4.77 |
4 |
| C2NH4ClO | rep739sys032g03pt100ab | 1.94 |
-3.46 |
0.46 |
-4.68 |
-4.02 |
-5.00 |
4 |
| C4H9ClO | rep739sys032g04pt100ab | 1.83 |
-1.02 |
-1.21 |
-1.94 |
-1.33 |
-2.28 |
4 |
| C5H7ClO | rep739sys032g05pt100ab | 2.05 |
-2.49 |
-2.30 |
-3.62 |
-2.61 |
-4.20 |
4 |
| C2H7ClO | rep739sys032g06pt100ab | 2.12 |
-1.43 |
-1.69 |
-2.23 |
-1.58 |
-2.58 |
4 |
| CNH2ClO | rep739sys032g07pt100ab | 1.80 |
-3.15 |
-0.52 |
-4.56 |
-4.10 |
-4.50 |
4 |
| CH5ClO | rep739sys032g08pt100ab | 2.07 |
-1.10 |
-1.58 |
-1.93 |
-1.47 |
-1.99 |
4 |
| C3PNH5Cl | rep739sys033g01pt100ab | 2.40 |
-0.05 |
3.19 |
3.19 |
3.75 |
-0.11 |
4 |
| C3PH8Cl | rep739sys033g02pt100ab | 2.54 |
0.32 |
2.58 |
2.58 |
3.13 |
1.60 |
4 |
| CPNH3Cl | rep739sys033g03pt100ab | 2.35 |
-0.29 |
2.30 |
2.30 |
2.63 |
0.26 |
4 |
| CPH6Cl | rep739sys033g04pt100ab | 2.34 |
0.54 |
2.66 |
2.66 |
2.99 |
0.94 |
4 |
| C4PNH9Cl | rep739sys033g05pt100ab | 2.54 |
-0.64 |
2.39 |
2.39 |
3.23 |
-0.82 |
4 |
| C4PH12Cl | rep739sys033g06pt100ab | 2.64 |
-0.38 |
1.35 |
1.35 |
2.12 |
-0.14 |
4 |
| CNH2SCl | rep739sys034g01pt100ab | 2.21 |
0.79 |
0.34 |
0.34 |
0.64 |
-2.88 |
4 |
| C2NH4SCl | rep739sys034g02pt100ab | 2.25 |
0.81 |
0.28 |
0.28 |
0.68 |
-2.91 |
4 |
| CH5SCl | rep739sys034g03pt100ab | 2.15 |
1.50 |
1.37 |
1.37 |
1.70 |
-1.39 |
4 |
| C2H7SCl | rep739sys034g04pt100ab | 2.14 |
1.41 |
1.38 |
1.38 |
1.81 |
-1.45 |
4 |
| C4NH6SCl | rep739sys034g05pt100ab | 1.92 |
1.50 |
0.33 |
0.33 |
0.70 |
-2.17 |
4 |
| C4H9SCl | rep739sys034g06pt100ab | 1.92 |
2.57 |
1.28 |
1.28 |
1.68 |
-0.90 |
4 |
| C5NH4SCl | rep739sys034g07pt100ab | 2.21 |
0.95 |
0.78 |
0.78 |
1.34 |
-2.66 |
4 |
| C5H7SCl | rep739sys034g08pt100ab | 2.16 |
1.40 |
1.10 |
1.10 |
1.72 |
-1.90 |
4 |
| C2N2ClF | rep739sys035g01pt100ab | 1.85 |
-3.19 |
-2.84 |
-2.84 |
-2.44 |
-3.80 |
4 |
| C2NH3ClF | rep739sys035g02pt100ab | 1.64 |
-3.94 |
-3.20 |
-3.20 |
-2.72 |
-4.42 |
4 |
| C2NH3ClF | rep739sys035g03pt100ab | 1.68 |
-3.08 |
-2.95 |
-2.95 |
-2.52 |
-3.73 |
4 |
| C2H6ClF | rep739sys035g04pt100ab | 1.50 |
-3.16 |
-2.82 |
-2.82 |
-2.33 |
-3.49 |
4 |
| C2N2Cl2 | rep739sys036g01pt100ab | 2.22 |
-2.92 |
-1.04 |
-1.04 |
-0.61 |
-4.06 |
4 |
| C2NH3Cl2 | rep739sys036g02pt100ab | 2.02 |
-3.30 |
-1.30 |
-1.30 |
-0.81 |
-4.51 |
4 |
| C2H6Cl2 | rep739sys036g03pt100ab | 1.82 |
-3.28 |
-1.24 |
-1.24 |
-0.68 |
-4.45 |
4 |
| CNH2Br | rep739sys037g02pt100ab | 2.31 |
1.04 |
-0.41 |
-0.41 |
-0.19 |
0.63 |
4 |
| C3NH2Br | rep739sys037g03pt100ab | 2.54 |
0.57 |
-0.48 |
-0.48 |
-0.13 |
0.95 |
4 |
| CNHBrF | rep739sys037g04pt100ab | 3.00 |
-1.08 |
1.68 |
1.68 |
1.86 |
5.10 |
4 |
| C2NH4Br | rep739sys037g05pt100ab | 2.43 |
0.41 |
-0.97 |
-0.97 |
-0.48 |
0.12 |
4 |
| CH5Br | rep739sys037g07pt100ab | 2.40 |
1.57 |
0.16 |
0.16 |
0.40 |
1.54 |
4 |
| C3H5Br | rep739sys037g08pt100ab | 2.48 |
1.73 |
0.66 |
0.66 |
1.07 |
3.37 |
4 |
| CH4BrF | rep739sys037g09pt100ab | 2.68 |
-1.29 |
7.68 |
7.68 |
7.87 |
12.02 |
4 |
| C2H7Br | rep739sys037g10pt100ab | 2.32 |
0.47 |
-0.99 |
-0.99 |
-0.44 |
0.39 |
4 |
| C7NH6Br | rep739sys038g01pt100ab | 2.10 |
0.19 |
-3.47 |
-3.47 |
-2.21 |
-2.77 |
4 |
| C3NH4Br | rep739sys038g02pt100ab | 2.17 |
-0.98 |
-3.19 |
-3.19 |
-2.44 |
-2.54 |
4 |
| C3NH2Br | rep739sys038g03pt100ab | 2.08 |
-0.85 |
-2.41 |
-2.41 |
-1.92 |
-1.99 |
4 |
| C2NH4Br | rep739sys038g04pt100ab | 1.81 |
1.66 |
-1.44 |
-1.44 |
-1.00 |
-0.15 |
4 |
| C7H9Br | rep739sys038g05pt100ab | 2.31 |
-1.74 |
-3.53 |
-3.53 |
-2.21 |
-3.55 |
4 |
| C3H7Br | rep739sys038g06pt100ab | 2.26 |
-2.00 |
-3.16 |
-3.16 |
-2.32 |
-2.88 |
4 |
| C3H5Br | rep739sys038g07pt100ab | 2.16 |
-2.07 |
-2.52 |
-2.52 |
-1.95 |
-2.58 |
4 |
| C2H7Br | rep739sys038g08pt100ab | 1.65 |
0.75 |
-1.70 |
-1.70 |
-1.19 |
-0.52 |
4 |
| CN2H3Br | rep739sys039g01pt100ab | 2.11 |
-4.07 |
-0.99 |
-8.06 |
-7.45 |
-4.98 |
4 |
| C2N2HBr | rep739sys039g02pt100ab | 1.80 |
-3.69 |
0.41 |
-7.31 |
-6.94 |
-4.01 |
4 |
| C2N2H5Br | rep739sys039g03pt100ab | 2.21 |
-4.20 |
-0.72 |
-8.77 |
-7.93 |
-5.26 |
4 |
| CNH6Br | rep739sys039g04pt100ab | 2.26 |
-2.02 |
-0.53 |
-3.01 |
-2.46 |
-2.21 |
4 |
| C2NH4Br | rep739sys039g05pt100ab | 2.05 |
-2.03 |
-0.07 |
-3.45 |
-3.06 |
-2.13 |
4 |
| C2NH8Br | rep739sys039g06pt100ab | 2.40 |
-2.41 |
-0.72 |
-4.14 |
-3.31 |
-2.79 |
4 |
| C2N2H3BrO2 | rep739sys039g07pt100ab | 1.34 |
-1.73 |
0.70 |
-6.16 |
-5.36 |
-2.17 |
4 |
| C2NH6BrO2 | rep739sys039g08pt100ab | 0.17 |
-2.51 |
1.53 |
-9.54 |
-8.69 |
-2.18 |
4 |
| C6N2H5Br | rep739sys039g09pt100ab | 2.37 |
-4.87 |
0.00 |
-9.58 |
-8.61 |
-5.85 |
4 |
| C6NH8Br | rep739sys039g10pt100ab | 2.34 |
-2.82 |
-0.84 |
-5.31 |
-4.30 |
-3.47 |
4 |
| C4NH6BrO | rep739sys040g01pt100ab | 1.67 |
-3.68 |
0.43 |
-2.30 |
-1.67 |
-3.66 |
4 |
| C5NH4BrO | rep739sys040g02pt100ab | 1.93 |
-3.43 |
-0.88 |
-2.89 |
-1.98 |
-3.47 |
4 |
| C2NH4BrO | rep739sys040g03pt100ab | 1.89 |
-3.55 |
-0.51 |
-2.82 |
-2.17 |
-3.41 |
4 |
| C4H9BrO | rep739sys040g04pt100ab | 1.85 |
-1.31 |
-0.79 |
-1.78 |
-1.19 |
-1.71 |
4 |
| C5H7BrO | rep739sys040g05pt100ab | 2.06 |
-2.62 |
-2.03 |
-3.37 |
-2.39 |
-3.30 |
4 |
| C2H7BrO | rep739sys040g06pt100ab | 2.16 |
-1.67 |
-1.37 |
-2.26 |
-1.63 |
-1.83 |
4 |
| CNH2BrO | rep739sys040g07pt100ab | 1.76 |
-3.40 |
-0.67 |
-2.72 |
-2.26 |
-3.11 |
4 |
| CH5BrO | rep739sys040g08pt100ab | 2.08 |
-1.44 |
-1.24 |
-1.95 |
-1.54 |
-1.35 |
4 |
| C3PNH5Br | rep739sys041g01pt100ab | 2.36 |
-0.51 |
3.45 |
3.45 |
4.02 |
-2.13 |
4 |
| C3PH8Br | rep739sys041g02pt100ab | 2.45 |
-0.60 |
1.97 |
1.97 |
2.55 |
-1.64 |
4 |
| CPNH3Br | rep739sys041g03pt100ab | 2.35 |
-0.83 |
2.65 |
2.65 |
3.00 |
-2.20 |
4 |
| CPH6Br | rep739sys041g04pt100ab | 2.29 |
-0.36 |
2.01 |
2.01 |
2.37 |
-2.35 |
4 |
| C4PNH9Br | rep739sys041g05pt100ab | 2.52 |
-0.80 |
2.96 |
2.96 |
3.83 |
-2.27 |
4 |
| C4PH12Br | rep739sys041g06pt100ab | 2.62 |
-1.03 |
0.92 |
0.92 |
1.73 |
-2.62 |
4 |
| CNH2SBr | rep739sys042g01pt100ab | 2.06 |
-3.57 |
1.55 |
1.55 |
1.87 |
-2.57 |
4 |
| C2NH4SBr | rep739sys042g02pt100ab | 2.09 |
-3.64 |
1.64 |
1.64 |
2.06 |
-2.50 |
4 |
| CH5SBr | rep739sys042g03pt100ab | 2.12 |
-2.65 |
1.75 |
1.75 |
2.13 |
-1.76 |
4 |
| C2H7SBr | rep739sys042g04pt100ab | 2.13 |
-2.65 |
1.78 |
1.78 |
2.25 |
-1.75 |
4 |
| C4NH6SBr | rep739sys042g05pt100ab | 1.82 |
-4.02 |
1.49 |
1.49 |
1.88 |
-2.00 |
4 |
| C4H9SBr | rep739sys042g06pt100ab | 1.90 |
-3.11 |
1.68 |
1.68 |
2.13 |
-1.41 |
4 |
| C5NH4SBr | rep739sys042g07pt100ab | 2.12 |
-3.27 |
1.91 |
1.91 |
2.50 |
-2.32 |
4 |
| C5H7SBr | rep739sys042g08pt100ab | 2.10 |
-2.82 |
1.76 |
1.76 |
2.42 |
-1.96 |
4 |
| C2N2BrF | rep739sys043g01pt100ab | 1.85 |
-0.41 |
0.21 |
-0.44 |
-0.08 |
-0.87 |
4 |
| C2NH3BrF | rep739sys043g02pt100ab | 1.72 |
-1.01 |
0.25 |
-0.48 |
-0.07 |
-1.52 |
4 |
| C2NH3BrF | rep739sys043g03pt100ab | 1.78 |
0.59 |
0.09 |
0.09 |
0.50 |
-0.43 |
4 |
| C2H6BrF | rep739sys043g04pt100ab | 1.60 |
0.27 |
-0.07 |
-0.07 |
0.37 |
-0.52 |
4 |
| C2N2BrCl | rep739sys044g01pt100ab | 2.13 |
0.37 |
0.41 |
0.25 |
0.69 |
-2.81 |
4 |
| C2NH3BrCl | rep739sys044g02pt100ab | 1.91 |
-0.12 |
0.02 |
-0.13 |
0.40 |
-3.38 |
4 |
| C2NH3BrCl | rep739sys044g03pt100ab | 2.00 |
0.48 |
0.41 |
0.41 |
0.90 |
-2.95 |
4 |
| C2H6BrCl | rep739sys044g04pt100ab | 1.82 |
0.19 |
0.03 |
0.03 |
0.61 |
-3.30 |
4 |
| C2N2Br2 | rep739sys045g01pt100ab | 2.00 |
-0.58 |
-1.87 |
-2.04 |
-1.59 |
-2.30 |
4 |
| C2NH3Br2 | rep739sys045g02pt100ab | 1.87 |
-0.81 |
-2.04 |
-2.12 |
-1.58 |
-2.68 |
4 |
| C2H6Br2 | rep739sys045g03pt100ab | 1.79 |
-0.85 |
-2.30 |
-2.30 |
-1.67 |
-3.00 |
4 |
| CNH2I | rep739sys046g02pt100ab | 2.59 |
-0.69 |
-0.63 |
-0.63 |
-0.43 |
1.22 |
4 |
| C3NH2I | rep739sys046g03pt100ab | 2.83 |
-0.69 |
-1.91 |
-1.91 |
-1.55 |
1.90 |
4 |
| CNHIF | rep739sys046g04pt100ab | 3.57 |
-2.38 |
-1.06 |
-1.06 |
-0.90 |
8.37 |
4 |
| C2NH4I | rep739sys046g05pt100ab | 2.67 |
-1.06 |
-1.92 |
-1.92 |
-1.44 |
0.88 |
4 |
| CH5I | rep739sys046g07pt100ab | 2.68 |
-0.12 |
-0.44 |
-0.44 |
-0.23 |
1.91 |
4 |
| C3H5I | rep739sys046g08pt100ab | 2.80 |
1.01 |
-1.49 |
-1.49 |
-1.06 |
4.02 |
4 |
| CH4IF | rep739sys046g09pt100ab | 3.74 |
-0.28 |
2.08 |
2.08 |
2.29 |
14.60 |
4 |
| C2H7I | rep739sys046g10pt100ab | 2.61 |
-0.89 |
-2.16 |
-2.16 |
-1.63 |
0.96 |
4 |
| C7NH6I | rep739sys047g01pt100ab | 2.57 |
-0.66 |
-3.02 |
-3.02 |
-1.86 |
-1.55 |
4 |
| C3NH4I | rep739sys047g02pt100ab | 2.52 |
-2.42 |
-2.86 |
-2.86 |
-2.19 |
-2.45 |
4 |
| C3NH2I | rep739sys047g03pt100ab | 2.37 |
-1.60 |
-2.18 |
-2.18 |
-1.72 |
-1.81 |
4 |
| C2NH4I | rep739sys047g04pt100ab | 2.07 |
-0.42 |
-0.45 |
-0.45 |
-0.04 |
0.41 |
4 |
| C7H9I | rep739sys047g05pt100ab | 2.78 |
-3.14 |
-3.47 |
-3.47 |
-2.21 |
-3.30 |
4 |
| C3H7I | rep739sys047g06pt100ab | 2.48 |
-3.35 |
-3.02 |
-3.02 |
-2.27 |
-3.08 |
4 |
| C3H5I | rep739sys047g07pt100ab | 2.37 |
-2.93 |
-2.53 |
-2.53 |
-2.01 |
-2.78 |
4 |
| C2H7I | rep739sys047g08pt100ab | 1.92 |
-1.00 |
-0.87 |
-0.87 |
-0.39 |
-0.31 |
4 |
| CN2H3I | rep739sys048g01pt100ab | 2.41 |
-4.43 |
1.84 |
1.42 |
1.96 |
-4.03 |
4 |
| C2N2HI | rep739sys048g02pt100ab | 2.07 |
-3.38 |
2.32 |
1.87 |
2.23 |
-2.76 |
4 |
| C2N2H5I | rep739sys048g03pt100ab | 2.72 |
-4.97 |
2.42 |
1.73 |
2.48 |
-4.02 |
4 |
| CNH6I | rep739sys048g04pt100ab | 2.37 |
-3.25 |
0.87 |
0.82 |
1.34 |
-2.42 |
4 |
| C2NH4I | rep739sys048g05pt100ab | 2.24 |
-2.79 |
1.22 |
1.14 |
1.48 |
-1.99 |
4 |
| C2NH8I | rep739sys048g06pt100ab | 2.62 |
-4.17 |
1.26 |
1.15 |
1.95 |
-2.84 |
4 |
| C2N2H3IO2 | rep739sys048g07pt100ab | 1.58 |
-3.50 |
1.78 |
1.05 |
1.71 |
1.38 |
4 |
| C2NH6IO2 | rep739sys048g08pt100ab | 0.62 |
-2.62 |
2.56 |
1.15 |
1.90 |
3.38 |
4 |
| C6N2H5I | rep739sys048g09pt100ab | 2.98 |
-5.20 |
2.42 |
1.37 |
2.28 |
-4.36 |
4 |
| C6NH8I | rep739sys048g10pt100ab | 2.59 |
-4.28 |
1.21 |
1.01 |
1.97 |
-3.18 |
4 |
| C4NH6IO | rep739sys049g01pt100ab | 1.95 |
-3.71 |
1.11 |
-2.27 |
-1.65 |
2.36 |
4 |
| C5NH4IO | rep739sys049g02pt100ab | 2.27 |
-4.73 |
-0.79 |
-3.07 |
-2.21 |
1.35 |
4 |
| C2NH4IO | rep739sys049g03pt100ab | 2.37 |
-4.44 |
0.30 |
-2.63 |
-2.04 |
1.96 |
4 |
| C4H9IO | rep739sys049g04pt100ab | 1.99 |
-2.45 |
-0.15 |
-0.98 |
-0.42 |
0.58 |
4 |
| C5H7IO | rep739sys049g05pt100ab | 2.32 |
-4.39 |
-1.87 |
-3.16 |
-2.27 |
0.06 |
4 |
| C2H7IO | rep739sys049g06pt100ab | 2.26 |
-3.07 |
-0.76 |
-1.50 |
-0.90 |
0.26 |
4 |
| CNH2IO | rep739sys049g07pt100ab | 2.11 |
-3.87 |
0.18 |
-2.07 |
-1.67 |
1.46 |
4 |
| CH5IO | rep739sys049g08pt100ab | 2.27 |
-2.64 |
-0.73 |
-1.28 |
-0.90 |
0.14 |
4 |
| C3PNH5I | rep739sys050g01pt100ab | 2.63 |
0.19 |
-7.58 |
-7.58 |
-6.99 |
-2.23 |
4 |
| C3PH8I | rep739sys050g02pt100ab | 2.63 |
-1.57 |
-6.59 |
-6.59 |
-5.99 |
-2.67 |
4 |
| CPNH3I | rep739sys050g03pt100ab | 2.60 |
-0.39 |
-7.20 |
-7.20 |
-6.83 |
-2.24 |
4 |
| CPH6I | rep739sys050g04pt100ab | 2.44 |
-1.58 |
-5.48 |
-5.48 |
-5.10 |
-3.21 |
4 |
| C4PNH9I | rep739sys050g05pt100ab | 2.91 |
0.00 |
-8.04 |
-8.04 |
-7.13 |
-2.02 |
4 |
| C4PH12I | rep739sys050g06pt100ab | 2.79 |
-2.43 |
-6.11 |
-6.11 |
-5.27 |
-3.53 |
4 |
| CNH2SI | rep739sys051g01pt100ab | 2.30 |
-3.60 |
-0.14 |
-2.88 |
-2.54 |
-4.92 |
4 |
| C2NH4SI | rep739sys051g02pt100ab | 2.39 |
-3.65 |
0.12 |
-2.92 |
-2.46 |
-5.04 |
4 |
| CH5SI | rep739sys051g03pt100ab | 2.30 |
-3.40 |
-0.48 |
-2.42 |
-2.04 |
-3.89 |
4 |
| C2H7SI | rep739sys051g04pt100ab | 2.30 |
-3.44 |
-0.38 |
-2.34 |
-1.85 |
-3.85 |
4 |
| C4NH6SI | rep739sys051g05pt100ab | 2.08 |
-3.85 |
0.14 |
-4.59 |
-4.15 |
-5.40 |
4 |
| C4H9SI | rep739sys051g06pt100ab | 2.12 |
-3.80 |
-0.60 |
-4.23 |
-3.74 |
-4.52 |
4 |
| C5NH4SI | rep739sys051g07pt100ab | 2.42 |
-3.69 |
0.21 |
-2.60 |
-1.97 |
-4.78 |
4 |
| C5H7SI | rep739sys051g08pt100ab | 2.32 |
-3.50 |
-0.35 |
-2.60 |
-1.92 |
-4.22 |
4 |
| C2N2IF | rep739sys052g01pt100ab | 2.31 |
-1.94 |
-2.26 |
-2.26 |
-1.97 |
1.57 |
4 |
| C2NH3IF | rep739sys052g02pt100ab | 2.11 |
-1.07 |
-0.45 |
-0.45 |
-0.10 |
1.46 |
4 |
| C2NH3IF | rep739sys052g03pt100ab | 2.10 |
-2.25 |
-2.65 |
-2.66 |
-2.35 |
1.04 |
4 |
| C2H6IF | rep739sys052g04pt100ab | 1.94 |
-1.34 |
-0.65 |
-0.65 |
-0.29 |
1.05 |
4 |
| C2N2ICl | rep739sys053g01pt100ab | 2.48 |
0.16 |
0.29 |
0.29 |
0.73 |
-3.95 |
4 |
| C2NH3ICl | rep739sys053g02pt100ab | 2.35 |
0.20 |
1.33 |
1.33 |
1.78 |
-4.06 |
4 |
| C2NH3ICl | rep739sys053g03pt100ab | 2.22 |
-0.03 |
-0.10 |
-0.10 |
0.39 |
-4.72 |
4 |
| C2H6ICl | rep739sys053g04pt100ab | 2.08 |
-0.11 |
0.81 |
0.81 |
1.32 |
-4.70 |
4 |
| C2N2IBr | rep739sys054g01pt100ab | 2.32 |
0.39 |
-1.27 |
-1.31 |
-0.85 |
0.01 |
4 |
| C2NH3IBr | rep739sys054g02pt100ab | 2.14 |
0.02 |
-0.91 |
-0.95 |
-0.43 |
-0.65 |
4 |
| C2NH3IBr | rep739sys054g03pt100ab | 2.08 |
0.06 |
-1.49 |
-1.49 |
-0.97 |
-0.76 |
4 |
| C2H6IBr | rep739sys054g04pt100ab | 1.98 |
-0.46 |
-1.31 |
-1.31 |
-0.73 |
-1.38 |
4 |
| C2N2I2 | rep739sys055g01pt100ab | 2.62 |
-1.46 |
-2.48 |
-2.48 |
-2.00 |
0.73 |
4 |
| C2NH3I2 | rep739sys055g02pt100ab | 2.37 |
-1.77 |
-2.19 |
-2.19 |
-1.64 |
-0.22 |
4 |
| C2H6I2 | rep739sys055g03pt100ab | 2.17 |
-2.52 |
-2.11 |
-2.11 |
-1.49 |
-1.10 |
4 |
1: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
2: T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. JCTC, 9, 1580 (2013)
3: Jan Rezac and Pavel Hobza, "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods" J. Chem. Theory Comput., 2011, 8, 141-151
4: http://www.nciatlas.org/