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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.00 | -1.0352 | -0.86 | 0.1028 |
| 2 | -0.24 | 1.7915 | -0.48 | 1.5535 |
| 3 | -1.57 | 0.9776 | -1.08 | 1.4746 |
| 4 | -6.16 | -2.2825 | -5.80 | -1.9235 |
| 5 | -11.15 | -4.1387 | -11.17 | -4.1637 |
| 6 | -10.47 | -0.5145 | -10.52 | -0.5575 |
| 7 | -19.89 | 0.2381 | -20.92 | -0.7949 |
| 8 | -27.54 | -2.1705 | -27.93 | -2.5625 |
| 9 | -29.12 | -2.7040 | -29.12 | -2.7020 |
| 10 | -27.25 | -0.4019 | -27.28 | -0.4319 |
| 11 | -23.58 | 2.7543 | -23.30 | 3.0323 |
| 12 | -28.39 | 0.8384 | -28.80 | 0.4304 |
| 13 | -29.58 | 3.1489 | -30.98 | 1.7529 |
| 14 | -34.98 | -1.0682 | -35.53 | -1.6222 |
| 15 | -40.34 | -1.4714 | -40.48 | -1.6114 |
| 16 | -46.49 | 0.5868 | -46.63 | 0.4528 |
| 17 | -48.89 | -0.4719 | -49.24 | -0.8249 |
| 18 | -59.50 | 0.9746 | -59.57 | 0.9016 |
| 19 | -65.60 | -0.8225 | -65.95 | -1.1745 |
| 20 | -67.04 | 1.6842 | -67.00 | 1.7212 |
| 21 | -75.11 | 5.6331 | -75.09 | 5.6541 |
| 22 | -109.40 | -0.3415 | -110.47 | -1.4085 |
| 23 | -134.84 | -0.5516 | -134.84 | -0.5506 |
| 24 | -152.95 | -1.3822 | -154.83 | -3.2612 |
| 25 | -217.44 | -4.7375 | -217.02 | -4.3215 |
| MD | -0.22 | -0.43 | ||
| MAD | 1.71 | 1.80 | ||
| RMSD | 2.22 | 2.26 | ||
| max | 5.63 | 5.65 | ||
| min | -4.74 | -4.32 | ||