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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -35.48 | 29.5978 | -35.43 | 29.6495 |
| 2 | -20.50 | 6.1384 | -20.34 | 6.3010 |
| 3 | -86.38 | 17.5278 | -86.38 | 17.5289 |
| 4 | -46.90 | 5.8374 | -47.06 | 5.6764 |
| 5 | -34.96 | -2.3133 | -34.93 | -2.2760 |
| 6 | -23.56 | 3.1685 | -23.56 | 3.1695 |
| 7 | -21.11 | -0.9988 | -21.17 | -1.0590 |
| 8 | -44.24 | -7.9977 | -44.10 | -7.8641 |
| 9 | -6.88 | -10.8522 | -6.89 | -10.8615 |
| 10 | -29.02 | -9.5122 | -29.06 | -9.5548 |
| 11 | -42.33 | -2.3030 | -42.43 | -2.4012 |
| 12 | -33.42 | -7.2961 | -34.07 | -7.9476 |
| 13 | -14.41 | 0.6448 | -14.41 | 0.6380 |
| 14 | 5.12 | 8.1246 | 5.13 | 8.1251 |
| 15 | -24.04 | -7.9369 | -24.04 | -7.9385 |
| 16 | -7.84 | -4.6367 | -7.85 | -4.6457 |
| 17 | -16.20 | -3.3001 | -16.19 | -3.2928 |
| 18 | -11.58 | -2.0833 | -11.58 | -2.0790 |
| 19 | -2.71 | 3.4878 | -2.72 | 3.4794 |
| 20 | -21.88 | -5.3788 | -21.76 | -5.2560 |
| 21 | -42.12 | -10.5165 | -42.12 | -10.5166 |
| 22 | 0.33 | -5.2654 | 0.34 | -5.2566 |
| 23 | -18.12 | 1.9844 | -18.08 | 2.0215 |
| 24 | 7.50 | 9.9022 | 7.50 | 9.9023 |
| 25 | -7.86 | 5.9447 | -7.84 | 5.9561 |
| 26 | -2.38 | -1.7776 | -2.38 | -1.7772 |
| 27 | -10.52 | 3.8775 | -10.53 | 3.8711 |
| 28 | -4.84 | 5.9562 | -4.97 | 5.8344 |
| 29 | -10.30 | -3.2956 | -10.18 | -3.1770 |
| 30 | -4.62 | -1.3169 | -4.61 | -1.3138 |
| MD | 0.51 | 0.50 | ||
| MAD | 6.30 | 6.31 | ||
| RMSD | 8.47 | 8.49 | ||