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 | 300.34 | -14.5598 |
| 2 | 126.22 | 2.9156 |
| 3 | 208.15 | -6.7492 |
| 4 | 199.38 | 8.9824 |
| 5 | 269.58 | 9.9801 |
| 6 | 345.89 | 10.5938 |
| 7 | 322.67 | 8.8668 |
| 8 | 413.88 | 12.1791 |
| 9 | 123.62 | 5.1155 |
| 10 | 178.00 | 1.7023 |
| 11 | 139.31 | 1.3088 |
| 12 | 189.87 | 1.8657 |
| 13 | 243.82 | 1.9241 |
| 14 | 243.64 | 4.6361 |
| 15 | 304.38 | 5.2816 |
| 16 | 289.14 | -7.2013 |
| 17 | 241.81 | 6.1160 |
| 18 | 310.96 | 10.0385 |
| 19 | 299.44 | 6.7895 |
| 20 | 380.79 | 9.4825 |
| 21 | 251.87 | -3.5151 |
| 22 | 237.19 | 3.0849 |
| 23 | 230.12 | 3.7554 |
| 24 | 229.99 | 2.1704 |
| 25 | 243.93 | 4.6313 |
| 26 | 298.13 | 3.6759 |
| 27 | 267.99 | 3.4082 |
| 28 | 245.71 | 1.9990 |
| 29 | 324.45 | 1.4614 |
| 30 | 359.70 | 0.3319 |
| 31 | 284.07 | 6.3386 |
| 32 | 247.16 | 4.3051 |
| 33 | 217.77 | 2.0301 |
| 34 | 259.34 | -5.7470 |
| 35 | 287.95 | -3.7510 |
| 36 | 262.75 | 1.5923 |
| MD | 2.92 | |
| MAD | 5.22 | |
| RMSD | 6.25 | |