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 | 2.74 | -0.4321 | 3.50 | 0.3319 |
| 2 | 5.04 | 0.0208 | 5.47 | 0.4468 |
| 3 | 18.35 | -0.2605 | 19.73 | 1.1225 |
| 4 | 15.15 | -0.8094 | 16.61 | 0.6516 |
| 5 | 19.37 | -1.2839 | 21.20 | 0.5511 |
| 6 | 15.58 | -1.1324 | 17.76 | 1.0526 |
| 7 | 14.77 | -1.5982 | 17.10 | 0.7328 |
| 8 | -0.03 | -0.5598 | 0.43 | -0.1028 |
| 9 | 0.41 | -1.1033 | 1.58 | 0.0747 |
| 10 | 0.31 | -1.1920 | 1.51 | 0.0080 |
| 11 | -0.36 | -3.0933 | 2.78 | 0.0507 |
| 12 | 1.18 | -3.2388 | 4.60 | 0.1782 |
| 13 | 5.52 | -4.6047 | 10.47 | 0.3543 |
| 14 | 0.31 | -4.9100 | 5.01 | -0.2130 |
| 15 | 5.69 | -6.5440 | 12.96 | 0.7260 |
| 16 | 1.10 | -0.4287 | 1.65 | 0.1183 |
| 17 | 2.46 | -0.8230 | 3.74 | 0.4630 |
| 18 | 1.27 | -1.0801 | 2.52 | 0.1749 |
| 19 | 3.36 | -1.1024 | 5.06 | 0.5996 |
| 20 | 0.96 | -1.7770 | 2.96 | 0.2250 |
| 21 | 3.25 | -2.4786 | 6.17 | 0.4394 |
| 22 | 5.12 | -1.9349 | 7.36 | 0.3131 |
| MD | -1.83 | 0.38 | ||
| MAD | 1.84 | 0.41 | ||
| RMSD | 2.47 | 0.51 | ||
| max | 0.02 | 1.12 | ||
| min | -6.54 | -0.21 | ||