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 | 33.84 | -1.4988 | 33.85 | -1.4929 |
| 2 | 29.70 | -1.2247 | 29.41 | -1.5100 |
| 3 | 26.74 | -1.5586 | 26.88 | -1.4186 |
| 4 | 38.21 | -1.3503 | 38.12 | -1.4431 |
| 5 | 26.64 | -1.5396 | 26.76 | -1.4158 |
| 6 | 33.85 | -1.7856 | 33.04 | -2.6019 |
| 7 | 22.60 | 0.4625 | 20.03 | -2.1117 |
| 8 | 19.26 | 1.0008 | 16.50 | -1.7610 |
| 9 | 16.72 | 6.9201 | 12.66 | 2.8615 |
| 10 | 21.59 | -1.9559 | 21.48 | -2.0674 |
| 11 | 27.29 | 0.9950 | 26.01 | -0.2869 |
| 12 | 20.00 | 1.8955 | 18.65 | 0.5519 |
| 13 | 14.95 | 2.7465 | 13.30 | 1.0950 |
| 14 | 12.35 | 1.2550 | 10.82 | -0.2753 |
| 15 | 7.07 | 1.7663 | 5.49 | 0.1936 |
| 16 | 5.76 | 1.7592 | 4.01 | 0.0078 |
| 17 | 13.60 | 2.1017 | 11.67 | 0.1709 |
| 18 | 6.71 | 2.7088 | 4.61 | 0.6062 |
| 19 | 1.63 | 3.0295 | -0.51 | 0.8944 |
| 20 | 19.32 | 4.3379 | 16.58 | 1.5974 |
| 21 | 17.68 | 4.1526 | 15.00 | 1.4659 |
| 22 | 25.22 | 5.4150 | 22.88 | 3.0733 |
| 23 | 31.04 | 5.6854 | 28.52 | 3.1619 |
| 24 | 23.35 | 5.2536 | 20.76 | 2.6582 |
| 25 | 23.31 | 5.1160 | 20.46 | 2.2645 |
| 26 | 34.12 | 6.0438 | 31.38 | 3.3095 |
| MD | 1.99 | 0.29 | ||
| MAD | 2.83 | 1.55 | ||
| RMSD | 3.37 | 1.84 | ||