Date: Thu Mar 11 08:54:49 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
| N2H6 | 01 Ammonia dimer | -3.17 |
-1.18 |
-0.53 |
-0.53 |
0.87 |
-0.03 |
0.01 |
| H4O2 | 02 Water dimer | -5.02 |
0.11 |
0.09 |
0.09 |
1.08 |
0.12 |
-1.45 |
| C2H4O4 | 03 Formic acid dimer | -18.61 |
-0.01 |
0.48 |
0.48 |
7.47 |
-0.04 |
0.69 |
| C2N2H6O2 | 04 Formamide dimer | -15.96 |
-0.67 |
-0.83 |
-0.83 |
3.41 |
0.10 |
-1.89 |
| C8N4H8O4 | 05 Uracil HB | -20.47 |
1.45 |
2.15 |
2.15 |
7.15 |
-0.73 |
1.11 |
| C10N3H11O | 06 Pyridoxine - aminopyridine | -16.71 |
-1.21 |
0.43 |
0.43 |
6.73 |
0.36 |
-0.19 |
| C10N7H11O2 | 07 Adenine - thymine WC | -16.37 |
-0.90 |
0.43 |
0.43 |
7.31 |
-0.08 |
-0.52 |
| C2H8 | 08 Methane methane | -0.53 |
0.17 |
-0.14 |
-0.14 |
0.47 |
0.08 |
0.08 |
| C4H8 | 09 Ethylene dimer | -1.51 |
0.44 |
0.40 |
0.40 |
1.11 |
0.45 |
0.45 |
| C7H10 | 10 Benzene - methane | -1.50 |
-0.29 |
-0.01 |
-0.01 |
1.03 |
0.11 |
0.11 |
| C12H12 | 11 Benzene dimer stack | -2.73 |
-1.46 |
-0.21 |
-0.21 |
2.86 |
-0.84 |
-0.84 |
| C8N4H8 | 12 Pyrazine dimer | -4.42 |
-1.25 |
-0.41 |
-0.41 |
2.61 |
-0.92 |
-0.92 |
| C8N4H8O4 | 13 Uracil dimer stack | -9.88 |
1.30 |
0.74 |
0.74 |
5.42 |
0.44 |
0.47 |
| C14NH13 | 14 Indole - benzene stack | -5.22 |
-0.73 |
1.14 |
1.14 |
5.29 |
0.17 |
0.17 |
| C10N7H11O2 | 15 Adenine - thymine stack | -12.23 |
0.86 |
1.47 |
1.47 |
7.29 |
0.54 |
0.54 |
| C4H6 | 16 Ethylene - acetylene | -1.53 |
0.54 |
0.50 |
0.50 |
0.98 |
0.58 |
0.58 |
| C6H8O | 17 Benzene - water | -3.28 |
0.51 |
-0.05 |
-0.05 |
1.00 |
0.10 |
0.10 |
| C6NH9 | 18 Benzene - ammonia | -2.35 |
-0.54 |
-0.26 |
-0.26 |
0.82 |
-0.19 |
-0.19 |
| C7NH7 | 19 Benzene - HCN | -4.46 |
1.41 |
1.63 |
1.63 |
2.48 |
1.47 |
1.47 |
| C12H12 | 20 Benzene dimer "T" | -2.74 |
-0.56 |
0.34 |
0.34 |
1.99 |
0.15 |
0.15 |
| C14NH13 | 21 Indole - benzene T | -5.73 |
-0.25 |
1.01 |
1.01 |
3.33 |
0.80 |
0.80 |
| C12H12O2 | 22 Phenol dimer | -7.05 |
0.79 |
-0.46 |
-0.46 |
3.67 |
-0.01 |
-0.01 |