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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -54.91 | 10.1747 | -54.83 | 10.2537 |
| 2 | -24.27 | 2.3696 | -24.02 | 2.6178 |
| 3 | -101.88 | 2.0309 | -101.88 | 2.0325 |
| 4 | -51.33 | 1.4133 | -51.57 | 1.1676 |
| 5 | -36.61 | -3.9575 | -36.55 | -3.9007 |
| 6 | -27.56 | -0.8271 | -27.56 | -0.8316 |
| 7 | -22.16 | -2.0489 | -22.25 | -2.1425 |
| 8 | -42.05 | -5.8110 | -41.85 | -5.6114 |
| 9 | -2.96 | -6.9341 | -2.98 | -6.9484 |
| 10 | -25.00 | -5.4933 | -25.07 | -5.5584 |
| 11 | -43.48 | -3.4484 | -43.63 | -3.6006 |
| 12 | -30.22 | -4.1025 | -31.21 | -5.0856 |
| 13 | -13.68 | 1.3688 | -13.69 | 1.3583 |
| 14 | 0.54 | 3.5427 | 0.54 | 3.5435 |
| 15 | -16.85 | -0.7533 | -16.86 | -0.7558 |
| 16 | -4.91 | -1.7140 | -4.93 | -1.7277 |
| 17 | -11.94 | 0.9607 | -11.93 | 0.9719 |
| 18 | -9.28 | 0.2250 | -9.27 | 0.2314 |
| 19 | -4.37 | 1.8287 | -4.38 | 1.8158 |
| 20 | -16.53 | -0.0297 | -16.34 | 0.1581 |
| 21 | -32.25 | -0.6457 | -32.25 | -0.6459 |
| 22 | 3.82 | -1.7759 | 3.84 | -1.7624 |
| 23 | -20.08 | 0.0200 | -20.02 | 0.0768 |
| 24 | 1.09 | 3.4900 | 1.09 | 3.4901 |
| 25 | -11.23 | 2.5683 | -11.21 | 2.5856 |
| 26 | -0.55 | 0.0527 | -0.55 | 0.0534 |
| 27 | -11.49 | 2.9111 | -11.50 | 2.9014 |
| 28 | -6.90 | 3.9015 | -7.08 | 3.7151 |
| 29 | -7.25 | -0.2547 | -7.07 | -0.0733 |
| 30 | -2.66 | 0.6357 | -2.66 | 0.6405 |
| MD | -0.01 | -0.03 | ||
| MAD | 2.51 | 2.54 | ||
| RMSD | 3.39 | 3.44 | ||