Date: Thu Mar 11 08:54:49 2021
| Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
| C54N4H34 | 2a TCNA tweezer | -29.90 |
-12.73 |
-3.18 |
-3.18 |
17.04 |
-5.81 |
-5.81 |
| C50N2H34 | 2b DCB tweezer | -20.50 |
-8.50 |
-0.42 |
-0.42 |
13.76 |
-2.87 |
-2.87 |
| C55N5H47O19 | 3a TNF pincer | -24.30 |
-23.18 |
-12.34 |
-12.34 |
15.51 |
-15.30 |
-16.23 |
| C48N5H44ClO15 | 3b NDB pincer | -20.40 |
-16.60 |
-9.11 |
-9.10 |
10.57 |
-12.00 |
-11.73 |
| C120H28 | 4a C60 catcher | -27.50 |
-32.59 |
-2.71 |
-2.71 |
24.26 |
-13.24 |
-13.24 |
| C130H28 | 4b C70 catcher | -28.70 |
-36.62 |
-4.57 |
-4.57 |
24.69 |
-15.40 |
-15.40 |
| C62N8H68O6 | 5a GLH mcyle | -34.80 |
-11.04 |
-6.85 |
-6.85 |
13.07 |
-7.69 |
-5.22 |
| C64N6H66O6 | 5b BQ mcyle | -21.30 |
-15.05 |
-10.26 |
-10.26 |
6.55 |
-10.85 |
-10.43 |
| C40N25H48O12 | 6a BuNH4 CB6 | -77.40 |
-37.90 |
-28.52 |
-28.52 |
0.47 |
-15.78 |
-15.79 |
| C39N25H46O12 | 6b PrNH4 CB6 | -77.00 |
-35.99 |
-25.44 |
-25.44 |
0.56 |
-13.47 |
-13.35 |
| FeC60N30H72O14 | 7a FECP CB7 | -131.50 |
-42.08 |
-14.52 |
-14.52 |
17.63 |
-9.48 |
-9.48 |
| C52N28H58O15 | 7b ADOH CB7 | -22.60 |
-11.40 |
-10.66 |
-10.66 |
16.25 |
-6.17 |
-6.18 |