| Empirical | Name | Expt. |
PM6-ORG |
PM6-D3H4X |
PM6-D3H4 |
PM6 |
PM7 |
| H4O2 | 01 Water - Water | -4.92 |
0.24 |
-0.03 |
-0.03 |
1.01 |
0.04 |
| CH6O2 | 02 Water - Methanol | -5.59 |
0.84 |
0.06 |
0.06 |
1.36 |
0.56 |
| CNH7O | 03 Water - MeNH2 | -6.91 |
0.26 |
-0.52 |
-0.52 |
2.86 |
0.10 |
| C3NH9O2 | 04 Water - Peptide | -8.10 |
0.93 |
0.18 |
0.18 |
1.82 |
0.46 |
| C2H8O2 | 05 MeOH - MeOH | -5.76 |
-0.13 |
-0.56 |
-0.56 |
2.27 |
1.13 |
| C2NH9O | 06 MeOH - MeNH2 | -7.55 |
0.69 |
0.58 |
0.58 |
4.46 |
1.51 |
| C4NH11O2 | 07 MeOH - Peptide | -8.23 |
0.33 |
0.04 |
0.04 |
3.31 |
1.44 |
| CH6O2 | 08 MeOH - Water | -5.01 |
-0.68 |
-0.70 |
-0.70 |
1.82 |
0.72 |
| C2NH9O | 09 MeNH2 - MeOH | -3.06 |
-0.54 |
-1.16 |
-1.16 |
0.77 |
-1.52 |
| C2N2H10 | 10 MeNH2 - MeNH2 | -4.16 |
-0.81 |
-0.38 |
-0.38 |
2.32 |
-1.22 |
| C4N2H12O | 11 MeNH2 - Peptide | -5.42 |
-0.31 |
-0.72 |
-0.72 |
1.57 |
-0.77 |
| CNH7O | 12 MeNH2 - Water | -7.27 |
0.82 |
-0.01 |
-0.01 |
3.42 |
0.79 |
| C4NH11O2 | 13 Peptide - MeOH | -6.19 |
0.72 |
-0.29 |
-0.29 |
1.97 |
-0.29 |
| C4N2H12O | 14 Peptide - MeNH2 | -7.45 |
0.04 |
-0.06 |
-0.06 |
3.28 |
-1.91 |
| C6N2H14O2 | 15 Peptide - Peptide | -8.63 |
0.53 |
-0.17 |
-0.17 |
2.72 |
-0.83 |
| C3NH9O2 | 16 Peptide - Water | -5.12 |
0.34 |
-0.38 |
-0.38 |
1.28 |
-0.99 |
| C8N4H8O4 | 17 Uracil - Uracil (BP) | -17.18 |
2.19 |
0.96 |
0.96 |
5.84 |
1.12 |
| C5NH7O | 18 Water - Pyridine | -6.86 |
1.17 |
0.09 |
0.09 |
3.73 |
0.73 |
| C6NH9O | 19 MeOH - Pyridine | -7.41 |
1.76 |
1.27 |
1.27 |
5.23 |
1.87 |
| C4H8O4 | 20 AcOH - AcOH | -19.09 |
0.84 |
0.74 |
0.74 |
7.99 |
0.31 |
| C4N2H10O2 | 21 AnNH2 - AcNH2 | -16.27 |
0.19 |
-0.62 |
-0.62 |
3.89 |
-0.42 |
| C6N2H8O4 | 22 AcOH - Uracil | -19.49 |
1.68 |
1.23 |
1.23 |
7.46 |
1.28 |
| C6N3H9O3 | 23 AcNH2 - Uracil | -19.19 |
0.71 |
0.39 |
0.39 |
5.14 |
0.28 |
| C12H12 | 24 Benzene - Benzene (pi - pi) | -2.82 |
-0.29 |
-0.06 |
-0.06 |
2.86 |
-1.55 |
| C10N2H10 | 25 Pyridine - Pyridine (pi - pi) | -3.90 |
-0.05 |
-0.13 |
-0.13 |
2.87 |
-1.36 |
| C8N4H8O4 | 26 Uracil - Uracil (pi - pi) | -9.83 |
2.03 |
0.76 |
0.76 |
5.46 |
1.35 |
| C11NH11 | 27 Benzene - Pyridine (pi - pi) | -3.44 |
-0.18 |
-0.09 |
-0.09 |
2.88 |
-1.42 |
| C10N2H10O2 | 28 Benzene - Uracil (pi - pi) | -5.71 |
0.29 |
0.26 |
0.26 |
4.08 |
0.20 |
| C9N3H9O2 | 29 Pyridine - uracil (pi - pi) | -6.82 |
-0.10 |
-0.20 |
-0.20 |
3.58 |
-0.03 |
| C8H10 | 30 Benzene - Ethylene | -1.43 |
-0.46 |
-0.17 |
-0.17 |
1.55 |
-0.69 |
| C6N2H8O2 | 31 Uracil - Ethylene | -3.38 |
0.41 |
0.28 |
0.28 |
2.34 |
0.65 |
| C6N2H6O2 | 32 Uracil - Ethyne | -3.74 |
1.11 |
1.02 |
1.02 |
2.66 |
1.40 |
| C7NH9 | 33 Pyridine - Ethylene | -1.87 |
-0.35 |
-0.13 |
-0.13 |
1.63 |
-0.43 |
| C10H24 | 34 Pentane - Pentane | -3.78 |
-3.13 |
0.31 |
0.31 |
3.14 |
-0.28 |
| C10H24 | 35 Neopentane - Pentane | -2.61 |
-2.30 |
0.02 |
0.02 |
1.92 |
-0.85 |
| C10H24 | 36 Neopentane - Neopentane | -1.78 |
-1.74 |
-0.29 |
-0.29 |
1.23 |
-0.99 |
| C10H22 | 37 Cyclopentane - Neopentane | -2.40 |
-2.41 |
-0.13 |
-0.13 |
1.71 |
-0.93 |
| C10H20 | 38 Cyclopentane - Cyclopentane | -3.00 |
-2.60 |
0.65 |
0.65 |
2.61 |
-0.43 |
| C11H16 | 39 Benzene - Cyclopentane | -3.58 |
-0.32 |
0.19 |
0.19 |
3.04 |
-0.62 |
| C11H18 | 40 Benzene - Neopentane | -2.90 |
-0.25 |
-0.19 |
-0.19 |
2.19 |
-0.99 |
| C9N2H16O2 | 41 Uracil - Pentane | -4.85 |
-1.20 |
-0.72 |
-0.72 |
3.06 |
-0.24 |
| C9N2H14O2 | 42 Uracil - Cyclopentane | -4.14 |
-0.96 |
-0.40 |
-0.40 |
2.90 |
-0.33 |
| C9N2H16O2 | 43 Uracil - Neopentane | -3.71 |
-0.27 |
-0.14 |
-0.14 |
2.66 |
0.13 |
| C7H16 | 44 Ethylene - Pentane | -2.01 |
-1.54 |
0.16 |
0.16 |
1.55 |
-0.13 |
| C7H14 | 45 Ethyne - Pentane | -1.75 |
-0.25 |
-0.04 |
-0.04 |
1.46 |
0.07 |
| C8NH19O | 46 Peptide - Pentane | -4.26 |
-1.33 |
0.15 |
0.15 |
3.00 |
0.49 |
| C12H12 | 47 Benzene - Benzene (TS) | -2.88 |
0.43 |
0.29 |
0.29 |
2.07 |
-0.33 |
| C10N2H10 | 48 Pyridine - Pyridine (TS) | -3.54 |
0.70 |
0.59 |
0.59 |
2.31 |
0.20 |
| C11NH11 | 49 Benzene - Pyridine (TS) | -3.33 |
0.75 |
0.41 |
0.41 |
2.17 |
-0.17 |
| C8H8 | 50 Benzene - Ethyne (CH - pi) | -2.87 |
1.23 |
0.93 |
0.93 |
1.86 |
0.79 |
| C4H4 | 51 Ethyne - Ethyne (TS) | -1.52 |
0.83 |
0.71 |
0.71 |
1.06 |
0.71 |
| C8H10O2 | 52 Benzene - AcOH (OH - pi) | -4.36 |
1.15 |
0.65 |
0.65 |
2.76 |
0.91 |
| C8NH11O | 53 Benzene - AcNH2 (NH - pi) | -3.28 |
0.45 |
-0.65 |
-0.65 |
0.90 |
-0.41 |
| C6H8O | 54 Benzene - Water (OH - pi) | -4.19 |
1.81 |
0.80 |
0.80 |
1.87 |
1.38 |
| C7H10O | 55 Benzene - MeOH (OH - pi) | -4.71 |
1.85 |
1.06 |
1.06 |
2.80 |
1.37 |
| C7NH11 | 56 Benzene - MeNH2 (NH - pi) | -3.23 |
-0.01 |
0.00 |
0.00 |
1.81 |
-0.34 |
| C9NH13O | 57 Benzene - Peptide (NH - pi) | -5.28 |
0.94 |
0.46 |
0.46 |
3.00 |
-0.09 |
| C10N2H10 | 58 Pyridine - Pyridine (CH - N) | -4.15 |
1.54 |
0.91 |
0.91 |
1.64 |
0.55 |
| C2H4O | 59 Ethyne - Water | -2.85 |
2.59 |
0.83 |
0.83 |
1.09 |
1.39 |
| C4H6O2 | 60 Ethyne - AcOH (OH-pi) | -4.87 |
3.40 |
2.41 |
2.41 |
3.04 |
2.56 |
| C7H16O2 | 61 Pentane - AcOH | -2.91 |
-1.03 |
-0.68 |
-0.68 |
1.59 |
0.15 |
| C7NH17O | 62 Pentane - AcNH2 | -3.53 |
-1.08 |
-0.42 |
-0.42 |
1.99 |
0.08 |
| C8H10O2 | 63 Benzene - AcOH | -3.80 |
1.15 |
-0.38 |
-0.38 |
1.23 |
-0.15 |
| C5NH11O | 64 Peptide - Ethylene | -3.00 |
0.49 |
0.23 |
0.23 |
1.74 |
0.63 |
| C7NH7 | 65 Pyridine - Ethyne | -3.99 |
3.81 |
2.15 |
2.15 |
2.74 |
2.22 |
| C6N2H10 | 66 MeNH2 - Pyridine | -3.97 |
-0.74 |
-0.46 |
-0.46 |
2.68 |
-0.33 |