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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.47 | -3.5111 | -2.36 | -1.4049 |
| 2 | -3.27 | -1.2381 | -3.81 | -1.7799 |
| 3 | 1.83 | 4.3802 | 3.03 | 5.5778 |
| 4 | -4.40 | -0.5221 | -3.97 | -0.0868 |
| 5 | -11.38 | -4.3738 | -11.49 | -4.4764 |
| 6 | -12.01 | -2.0549 | -12.02 | -2.0579 |
| 7 | -24.95 | -4.8197 | -26.61 | -6.4773 |
| 8 | -32.70 | -7.3313 | -33.41 | -8.0359 |
| 9 | -27.83 | -1.4093 | -27.82 | -1.4014 |
| 10 | -30.94 | -4.0897 | -31.50 | -4.6531 |
| 11 | -11.30 | 15.0270 | -10.45 | 15.8794 |
| 12 | -31.99 | -2.7576 | -32.49 | -3.2619 |
| 13 | -39.83 | -7.1032 | -41.78 | -9.0547 |
| 14 | -47.41 | -13.5049 | -48.16 | -14.2528 |
| 15 | -48.41 | -9.5380 | -48.46 | -9.5898 |
| 16 | -48.29 | -1.2138 | -49.17 | -2.0898 |
| 17 | -54.46 | -6.0440 | -54.86 | -6.4424 |
| 18 | -71.33 | -10.8632 | -71.20 | -10.7331 |
| 19 | -72.94 | -8.1596 | -73.05 | -8.2688 |
| 20 | -68.69 | 0.0349 | -68.57 | 0.1501 |
| 21 | -76.78 | 3.9602 | -76.65 | 4.0898 |
| 22 | -115.67 | -6.6124 | -116.90 | -7.8395 |
| 23 | -136.95 | -2.6583 | -136.95 | -2.6557 |
| 24 | -168.85 | -17.2850 | -171.70 | -20.1332 |
| 25 | -208.89 | 3.8120 | -208.86 | 3.8356 |
| MD | -3.52 | -3.81 | ||
| MAD | 5.69 | 6.17 | ||
| RMSD | 7.24 | 7.91 | ||