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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 11.71 | 1.8978 |
| 2 | 11.11 | 1.4465 |
| 3 | 13.20 | 1.8260 |
| 4 | 10.79 | 1.7519 |
| 5 | 9.69 | 0.9777 |
| 6 | 12.06 | 1.1491 |
| 7 | 15.13 | 2.0837 |
| 8 | 13.51 | 1.6186 |
| 9 | 15.45 | 1.9195 |
| 10 | 13.67 | 2.2417 |
| 11 | 15.57 | 2.6044 |
| 12 | 15.21 | 2.4381 |
| 13 | 13.11 | 1.8768 |
| 14 | 12.27 | 2.1065 |
| 15 | 18.27 | 3.2186 |
| 16 | 0.82 | -1.5606 |
| 17 | 10.47 | -0.1973 |
| 18 | 5.15 | -1.1998 |
| 19 | 15.06 | 0.1784 |
| 20 | 9.79 | -0.8582 |
| 21 | 9.21 | -0.8987 |
| 22 | 8.32 | -0.8131 |
| 23 | 9.77 | -0.7070 |
| 24 | 8.84 | -0.9763 |
| 25 | 17.49 | -1.8097 |
| 26 | 9.51 | -0.1636 |
| 27 | 13.63 | -1.5552 |
| 28 | 25.30 | -0.7501 |
| 29 | 22.53 | -0.9196 |
| 30 | 27.76 | -0.2016 |
| 31 | 26.45 | 1.0385 |
| 32 | 23.54 | -4.0173 |
| 33 | 36.31 | -3.2503 |
| 34 | 29.48 | -2.9380 |
| 35 | 49.18 | -2.2574 |
| 36 | 39.13 | -7.9275 |
| MD | -0.07 | |
| MAD | 1.76 | |
| RMSD | 2.24 | |