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 | 66.68 | 9.2362 | 66.68 | 9.2400 |
| 2 | 36.83 | 1.4939 | 38.57 | 3.2290 |
| 3 | 41.67 | 4.4191 | 43.01 | 5.7602 |
| 4 | 34.35 | -0.9285 | 37.76 | 2.4755 |
| 5 | 28.12 | 5.5491 | 30.27 | 7.6993 |
| 6 | 3.79 | 4.8023 | 3.23 | 4.2420 |
| 7 | 0.22 | -0.8592 | 0.96 | -0.1178 |
| 8 | 3.39 | -6.1125 | 3.52 | -5.9754 |
| 9 | 10.29 | -0.2098 | 11.56 | 1.0591 |
| 10 | 76.88 | 7.3195 | 79.07 | 9.5074 |
| 11 | 103.63 | 9.2661 | 103.74 | 9.3848 |
| MD | 3.09 | 4.23 | ||
| MAD | 4.56 | 5.34 | ||
| RMSD | 5.55 | 6.24 | ||