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 | -0.63 | -1.9224 | 0.85 | -0.4439 |
| 2 | 1.18 | -1.2378 | 2.33 | -0.0886 |
| 3 | -0.35 | -1.7539 | 1.06 | -0.3353 |
| 4 | -0.37 | -1.2224 | 0.61 | -0.2424 |
| 5 | -0.38 | -1.5425 | 0.73 | -0.4267 |
| 6 | -0.39 | -1.8068 | 0.67 | -0.7532 |
| 7 | -0.08 | -0.7708 | 0.57 | -0.1192 |
| 8 | -0.81 | -2.1317 | 0.93 | -0.3868 |
| 9 | -0.46 | -1.1416 | 0.55 | -0.1255 |
| 10 | -0.26 | -0.6967 | 0.26 | -0.1810 |
| 11 | -0.55 | -1.3518 | 0.81 | 0.0130 |
| 12 | -0.61 | -1.6480 | 1.07 | 0.0251 |
| 13 | -0.86 | -2.1455 | 1.09 | -0.1963 |
| 14 | -0.49 | -1.1913 | 0.68 | -0.0157 |
| 15 | -0.76 | -2.0561 | 0.65 | -0.6545 |
| 16 | 0.90 | -0.8047 | 1.51 | -0.1899 |
| 17 | 0.14 | -0.9962 | 1.02 | -0.1194 |
| 18 | 1.21 | -0.9908 | 2.12 | -0.0788 |
| 19 | 1.00 | -1.0668 | 2.05 | -0.0160 |
| 20 | 0.41 | -1.2295 | 1.59 | -0.0511 |
| 21 | 1.53 | -1.2730 | 2.78 | -0.0155 |
| 22 | -0.71 | -1.2877 | 0.44 | -0.1442 |
| 23 | -0.13 | -0.8052 | 0.49 | -0.1936 |
| 24 | -0.52 | -1.0239 | 0.26 | -0.2405 |
| 25 | -0.17 | -1.4082 | 0.96 | -0.2808 |
| 26 | -0.27 | -1.5075 | 0.90 | -0.3380 |
| 27 | -0.38 | -1.2217 | 0.91 | 0.0700 |
| 28 | 2.06 | -1.2311 | 3.35 | 0.0647 |
| MD | -1.34 | -0.20 | ||
| MAD | 1.34 | 0.21 | ||
| RMSD | 1.40 | 0.28 | ||