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 | -2.00 | -1.0352 | -0.95 | 0.0095 |
| 2 | -0.24 | 1.7915 | -0.54 | 1.4925 |
| 3 | -1.57 | 0.9776 | -0.98 | 1.5747 |
| 4 | -6.16 | -2.2825 | -5.84 | -1.9573 |
| 5 | -11.15 | -4.1387 | -11.21 | -4.2017 |
| 6 | -10.47 | -0.5145 | -10.42 | -0.4641 |
| 7 | -19.89 | 0.2381 | -20.75 | -0.6207 |
| 8 | -27.54 | -2.1705 | -27.90 | -2.5349 |
| 9 | -29.12 | -2.7040 | -29.12 | -2.6983 |
| 10 | -27.25 | -0.4019 | -27.59 | -0.7398 |
| 11 | -23.58 | 2.7543 | -22.94 | 3.3915 |
| 12 | -28.39 | 0.8384 | -28.65 | 0.5826 |
| 13 | -29.58 | 3.1489 | -30.52 | 2.2103 |
| 14 | -34.98 | -1.0682 | -35.34 | -1.4273 |
| 15 | -40.34 | -1.4714 | -40.37 | -1.4993 |
| 16 | -46.49 | 0.5868 | -47.08 | 0.0035 |
| 17 | -48.89 | -0.4719 | -49.07 | -0.6518 |
| 18 | -59.50 | 0.9746 | -59.41 | 1.0556 |
| 19 | -65.60 | -0.8225 | -65.66 | -0.8812 |
| 20 | -67.04 | 1.6842 | -66.97 | 1.7541 |
| 21 | -75.11 | 5.6331 | -75.03 | 5.7142 |
| 22 | -109.40 | -0.3415 | -110.00 | -0.9376 |
| 23 | -134.84 | -0.5516 | -134.84 | -0.5500 |
| 24 | -152.95 | -1.3822 | -154.31 | -2.7359 |
| 25 | -217.44 | -4.7375 | -217.42 | -4.7191 |
| MD | -0.22 | -0.35 | ||
| MAD | 1.71 | 1.78 | ||
| RMSD | 2.22 | 2.29 | ||