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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -47.38 | 17.6981 | -47.06 | 18.0157 |
| 2 | -25.58 | 1.0561 | -24.65 | 1.9852 |
| 3 | -92.15 | 11.7604 | -92.14 | 11.7678 |
| 4 | -46.59 | 6.1533 | -47.51 | 5.2343 |
| 5 | -33.91 | -1.2602 | -33.72 | -1.0736 |
| 6 | -23.62 | 3.1145 | -23.35 | 3.3791 |
| 7 | -20.90 | -0.7869 | -21.25 | -1.1388 |
| 8 | -40.52 | -4.2773 | -40.01 | -3.7739 |
| 9 | -2.40 | -6.3699 | -2.47 | -6.4397 |
| 10 | -24.69 | -5.1767 | -24.95 | -5.4436 |
| 11 | -39.99 | 0.0433 | -40.50 | -0.4683 |
| 12 | -23.84 | 2.2788 | -26.65 | -0.5304 |
| 13 | -15.08 | -0.0286 | -15.12 | -0.0747 |
| 14 | -1.61 | 1.3942 | -1.60 | 1.3976 |
| 15 | -15.12 | 0.9800 | -15.13 | 0.9663 |
| 16 | -2.14 | 1.0567 | -2.22 | 0.9795 |
| 17 | -12.98 | -0.0767 | -12.91 | -0.0132 |
| 18 | -10.42 | -0.9247 | -10.39 | -0.8894 |
| 19 | -3.75 | 2.4510 | -3.82 | 2.3771 |
| 20 | -18.01 | -1.5070 | -17.37 | -0.8653 |
| 21 | -32.14 | -0.5446 | -32.15 | -0.5453 |
| 22 | 1.28 | -4.3154 | 1.36 | -4.2390 |
| 23 | -22.74 | -2.6395 | -22.46 | -2.3641 |
| 24 | 0.86 | 3.2587 | 0.86 | 3.2594 |
| 25 | -13.65 | 0.1523 | -13.56 | 0.2420 |
| 26 | -2.46 | -1.8644 | -2.46 | -1.8619 |
| 27 | -10.40 | 4.0029 | -10.45 | 3.9472 |
| 28 | -5.37 | 5.4332 | -6.00 | 4.7993 |
| 29 | -7.58 | -0.5823 | -6.98 | 0.0242 |
| 30 | -2.55 | 0.7480 | -2.52 | 0.7762 |
| MD | 1.04 | 0.98 | ||
| MAD | 3.06 | 2.96 | ||
| RMSD | 4.81 | 4.77 | ||