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 | -39.92 | 3.8765 | -42.68 | 1.1205 |
| 2 | -56.48 | 2.8182 | -57.93 | 1.3712 |
| 3 | -22.74 | 7.2576 | -26.37 | 3.6346 |
| 4 | -27.01 | 6.0888 | -29.35 | 3.7458 |
| 5 | -30.41 | 6.0876 | -34.57 | 1.9316 |
| 6 | -42.78 | 5.4209 | -45.46 | 2.7369 |
| 7 | -3.98 | 10.4231 | -8.50 | 5.8991 |
| 8 | -6.11 | 10.0860 | -10.37 | 5.8320 |
| 9 | -6.75 | 10.4546 | -11.46 | 5.7446 |
| 10 | -9.13 | 10.0748 | -13.54 | 5.6578 |
| 11 | -22.49 | 9.1139 | -27.89 | 3.7149 |
| 12 | -23.09 | 9.0085 | -28.52 | 3.5835 |
| 13 | -24.92 | 9.1801 | -30.53 | 3.5711 |
| 14 | -25.43 | 8.9720 | -31.04 | 3.3610 |
| MD | 7.78 | 3.71 | ||
| MAD | 7.78 | 3.71 | ||
| RMSD | 8.15 | 4.02 | ||
| max | 10.45 | 5.90 | ||
| min | 2.82 | 1.12 | ||