All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -59.92 | 5.1622 | -59.83 | 5.2467 |
| 2 | -26.21 | 0.4295 | -25.95 | 0.6945 |
| 3 | -103.77 | 0.1353 | -103.77 | 0.1370 |
| 4 | -52.69 | 0.0456 | -52.96 | -0.2168 |
| 5 | -35.65 | -3.0010 | -35.59 | -2.9393 |
| 6 | -27.02 | -0.2907 | -27.01 | -0.2774 |
| 7 | -21.25 | -1.1446 | -21.34 | -1.2316 |
| 8 | -39.31 | -3.0674 | -39.09 | -2.8534 |
| 9 | 1.72 | -2.2495 | 1.71 | -2.2647 |
| 10 | -22.34 | -2.8299 | -22.41 | -2.8994 |
| 11 | -40.74 | -0.7148 | -40.89 | -0.8566 |
| 12 | -25.09 | 1.0263 | -25.99 | 0.1347 |
| 13 | -15.38 | -0.3322 | -15.39 | -0.3432 |
| 14 | -3.10 | -0.0991 | -3.10 | -0.0982 |
| 15 | -15.29 | 0.8120 | -15.29 | 0.8093 |
| 16 | -2.62 | 0.5782 | -2.64 | 0.5636 |
| 17 | -12.67 | 0.2338 | -12.65 | 0.2457 |
| 18 | -9.82 | -0.3169 | -9.81 | -0.3100 |
| 19 | -5.72 | 0.4791 | -5.73 | 0.4654 |
| 20 | -16.76 | -0.2564 | -16.57 | -0.0683 |
| 21 | -31.08 | 0.5224 | -31.08 | 0.5222 |
| 22 | 4.41 | -1.1912 | 4.42 | -1.1768 |
| 23 | -22.47 | -2.3744 | -22.41 | -2.3144 |
| 24 | -1.79 | 0.6130 | -1.79 | 0.6132 |
| 25 | -14.40 | -0.6028 | -14.38 | -0.5844 |
| 26 | -1.31 | -0.7121 | -1.31 | -0.7114 |
| 27 | -11.93 | 2.4690 | -11.94 | 2.4586 |
| 28 | -7.84 | 2.9593 | -8.03 | 2.7726 |
| 29 | -6.94 | 0.0604 | -6.76 | 0.2418 |
| 30 | -2.85 | 0.4507 | -2.84 | 0.4557 |
| MD | -0.11 | -0.13 | ||
| MAD | 1.17 | 1.15 | ||
| RMSD | 1.70 | 1.68 | ||