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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -43.30 | 0.5016 | -48.12 | -4.3192 |
| 2 | -62.47 | -3.1693 | -65.11 | -5.8087 |
| 3 | -25.32 | 4.6781 | -31.09 | -1.0950 |
| 4 | -31.85 | 1.2519 | -35.52 | -2.4207 |
| 5 | -32.55 | 3.9531 | -38.93 | -2.4272 |
| 6 | -47.15 | 1.0481 | -51.44 | -3.2388 |
| 7 | -4.97 | 9.4287 | -12.77 | 1.6335 |
| 8 | -7.28 | 8.9165 | -14.83 | 1.3734 |
| 9 | -7.72 | 9.4845 | -15.77 | 1.4343 |
| 10 | -10.24 | 8.9554 | -18.01 | 1.1937 |
| 11 | -22.98 | 8.6238 | -31.67 | -0.0720 |
| 12 | -23.74 | 8.3614 | -32.42 | -0.3200 |
| 13 | -25.39 | 8.7079 | -34.37 | -0.2708 |
| 14 | -26.10 | 8.3034 | -35.01 | -0.6096 |
| MD | 5.65 | -1.07 | ||
| MAD | 6.10 | 1.87 | ||
| RMSD | 6.96 | 2.46 | ||