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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.89 | -0.2838 | 3.21 | 0.0436 |
| 2 | 5.15 | 0.1345 | 5.42 | 0.4046 |
| 3 | 18.94 | 0.1360 | 19.82 | 1.0202 |
| 4 | 15.68 | -0.4361 | 16.64 | 0.5237 |
| 5 | 20.03 | -0.6622 | 21.28 | 0.5911 |
| 6 | 16.20 | -0.7986 | 17.63 | 0.6300 |
| 7 | 15.45 | -1.2932 | 17.01 | 0.2708 |
| 8 | 0.10 | -0.4296 | 0.37 | -0.1599 |
| 9 | 0.73 | -0.7745 | 1.54 | 0.0350 |
| 10 | 0.65 | -0.8013 | 1.46 | 0.0098 |
| 11 | 0.64 | -1.9760 | 2.68 | 0.0594 |
| 12 | 2.29 | -1.9129 | 4.44 | 0.2376 |
| 13 | 6.90 | -2.8450 | 10.03 | 0.2906 |
| 14 | 1.78 | -2.8124 | 4.71 | 0.1164 |
| 15 | 7.76 | -3.9006 | 12.11 | 0.4484 |
| 16 | 1.27 | -0.2426 | 1.64 | 0.1257 |
| 17 | 2.79 | -0.4967 | 3.59 | 0.2966 |
| 18 | 1.62 | -0.6973 | 2.43 | 0.1142 |
| 19 | 3.89 | -0.6650 | 4.93 | 0.3763 |
| 20 | 1.58 | -1.1273 | 2.91 | 0.2029 |
| 21 | 4.09 | -1.5250 | 5.84 | 0.2208 |
| 22 | 5.83 | -1.2595 | 7.41 | 0.3162 |
| MD | -1.12 | 0.28 | ||
| MAD | 1.15 | 0.30 | ||
| RMSD | 1.50 | 0.38 | ||