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 | -3.99 | -3.0285 | -1.50 | -0.5429 |
| 2 | -1.30 | 0.7260 | -2.11 | -0.0791 |
| 3 | 1.38 | 3.9283 | 2.95 | 5.5022 |
| 4 | -3.81 | 0.0732 | -3.30 | 0.5750 |
| 5 | -13.12 | -6.1141 | -13.30 | -6.2898 |
| 6 | -10.76 | -0.8033 | -10.73 | -0.7661 |
| 7 | -23.48 | -3.3458 | -25.64 | -5.5122 |
| 8 | -31.60 | -6.2259 | -32.55 | -7.1764 |
| 9 | -27.03 | -0.6076 | -27.01 | -0.5945 |
| 10 | -28.93 | -2.0790 | -29.49 | -2.6389 |
| 11 | -12.86 | 13.4734 | -11.79 | 14.5444 |
| 12 | -29.77 | -0.5380 | -30.51 | -1.2837 |
| 13 | -37.27 | -4.5359 | -39.75 | -7.0222 |
| 14 | -42.27 | -8.3640 | -43.32 | -9.4096 |
| 15 | -44.96 | -6.0866 | -45.06 | -6.1869 |
| 16 | -46.07 | 1.0145 | -47.47 | -0.3900 |
| 17 | -52.59 | -4.1732 | -53.14 | -4.7222 |
| 18 | -65.14 | -4.6672 | -64.94 | -4.4723 |
| 19 | -69.72 | -4.9351 | -69.93 | -5.1454 |
| 20 | -65.45 | 3.2707 | -65.26 | 3.4638 |
| 21 | -72.23 | 8.5142 | -72.00 | 8.7354 |
| 22 | -114.05 | -4.9929 | -115.78 | -6.7177 |
| 23 | -132.87 | 1.4180 | -132.87 | 1.4228 |
| 24 | -163.83 | -12.2580 | -167.41 | -15.8449 |
| 25 | -205.98 | 6.7154 | -205.95 | 6.7519 |
| MD | -1.34 | -1.75 | ||
| MAD | 4.48 | 5.03 | ||
| RMSD | 5.65 | 6.48 | ||