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 | 33.84 | -1.4988 | 33.95 | -1.3948 |
| 2 | 29.70 | -1.2247 | 29.11 | -1.8107 |
| 3 | 26.74 | -1.5586 | 27.17 | -1.1286 |
| 4 | 38.21 | -1.3503 | 37.66 | -1.9043 |
| 5 | 26.64 | -1.5396 | 26.49 | -1.6946 |
| 6 | 33.85 | -1.7856 | 32.08 | -3.5636 |
| 7 | 22.60 | 0.4625 | 18.65 | -3.4935 |
| 8 | 19.26 | 1.0008 | 15.09 | -3.1652 |
| 9 | 16.72 | 6.9201 | 10.53 | 0.7281 |
| 10 | 21.59 | -1.9559 | 21.51 | -2.0369 |
| 11 | 27.29 | 0.9950 | 25.93 | -0.3680 |
| 12 | 20.00 | 1.8955 | 18.29 | 0.1885 |
| 13 | 14.95 | 2.7465 | 12.83 | 0.6255 |
| 14 | 12.35 | 1.2550 | 10.61 | -0.4850 |
| 15 | 7.07 | 1.7663 | 5.06 | -0.2367 |
| 16 | 5.76 | 1.7592 | 3.49 | -0.5068 |
| 17 | 13.60 | 2.1017 | 11.30 | -0.2033 |
| 18 | 6.71 | 2.7088 | 3.91 | -0.0852 |
| 19 | 1.63 | 3.0295 | -1.16 | 0.2405 |
| 20 | 19.32 | 4.3379 | 15.15 | 0.1619 |
| 21 | 17.68 | 4.1526 | 13.62 | 0.0876 |
| 22 | 25.22 | 5.4150 | 21.81 | 2.0060 |
| 23 | 31.04 | 5.6854 | 27.22 | 1.8654 |
| 24 | 23.35 | 5.2536 | 19.45 | 1.3506 |
| 25 | 23.31 | 5.1160 | 19.14 | 0.9470 |
| 26 | 34.12 | 6.0438 | 30.43 | 2.3608 |
| MD | 1.99 | -0.44 | ||
| MAD | 2.83 | 1.26 | ||
| RMSD | 3.37 | 1.64 | ||
| max | 6.92 | 2.36 | ||
| min | -1.96 | -3.56 | ||