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 | -1.53 | -3.1465 | -1.44 | -3.0627 |
| 2 | 19.50 | -2.3839 | 19.17 | -2.7099 |
| 3 | 4.48 | -2.7226 | 4.35 | -2.8455 |
| 4 | 1.27 | 0.2806 | 1.08 | 0.0905 |
| 5 | 0.27 | -0.6604 | 0.87 | -0.0619 |
| 6 | 3.34 | 0.7152 | 2.78 | 0.1571 |
| 7 | 9.36 | -1.7934 | 9.01 | -2.1447 |
| 8 | 20.69 | -2.2071 | 21.00 | -1.8962 |
| 9 | 8.10 | 1.1642 | 7.72 | 0.7767 |
| 10 | 0.69 | -2.8924 | 2.70 | -0.8779 |
| 11 | -8.29 | -10.2012 | -1.43 | -3.3360 |
| 12 | 50.40 | 3.4537 | 49.16 | 2.2129 |
| 13 | 39.91 | 3.8659 | 38.77 | 2.7269 |
| 14 | 24.13 | -0.0748 | 23.99 | -0.2084 |
| 15 | 7.87 | 0.6140 | 8.16 | 0.9027 |
| 16 | 7.39 | -3.4245 | 7.25 | -3.5601 |
| 17 | 26.56 | -0.4185 | 27.56 | 0.5815 |
| 18 | 10.84 | -0.3175 | 10.47 | -0.6935 |
| 19 | 4.42 | -0.1809 | 4.47 | -0.1274 |
| 20 | 17.99 | -2.2398 | 17.83 | -2.3982 |
| 21 | 1.08 | 0.1356 | 0.91 | -0.0300 |
| 22 | 4.01 | 0.7782 | 4.16 | 0.9322 |
| 23 | 5.23 | -0.0340 | 5.50 | 0.2356 |
| 24 | 11.84 | -0.6806 | 11.96 | -0.5593 |
| 25 | 24.64 | -1.8532 | 24.60 | -1.8939 |
| 26 | 17.49 | -0.6655 | 17.14 | -1.0151 |
| 27 | 63.79 | -0.3753 | 64.99 | 0.8242 |
| 28 | 30.40 | -0.8232 | 30.13 | -1.0945 |
| 29 | 13.86 | 1.9571 | 14.02 | 2.1210 |
| 30 | 10.23 | 0.7349 | 9.88 | 0.3786 |
| 31 | 16.21 | 2.1573 | 17.12 | 3.0672 |
| 32 | 6.25 | -0.8471 | 6.50 | -0.5986 |
| 33 | 12.03 | 6.4132 | 10.37 | 4.7507 |
| 34 | 7.51 | 0.2484 | 7.50 | 0.2433 |
| MD | -0.45 | -0.27 | ||
| MAD | 1.78 | 1.44 | ||
| RMSD | 2.69 | 1.90 | ||