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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 315.56 | 0.6589 |
| 2 | 123.99 | 0.6853 |
| 3 | 203.74 | -11.1587 |
| 4 | 197.28 | 6.8753 |
| 5 | 263.70 | 4.0993 |
| 6 | 336.96 | 1.6589 |
| 7 | 317.93 | 4.1274 |
| 8 | 402.87 | 1.1662 |
| 9 | 114.19 | -4.3081 |
| 10 | 172.18 | -4.1172 |
| 11 | 138.38 | 0.3787 |
| 12 | 187.14 | -0.8604 |
| 13 | 240.21 | -1.6918 |
| 14 | 241.97 | 2.9707 |
| 15 | 300.66 | 1.5566 |
| 16 | 292.05 | -4.2903 |
| 17 | 233.76 | -1.9319 |
| 18 | 302.14 | 1.2273 |
| 19 | 289.91 | -2.7402 |
| 20 | 368.93 | -2.3806 |
| 21 | 254.29 | -1.0922 |
| 22 | 234.30 | 0.1913 |
| 23 | 227.83 | 1.4588 |
| 24 | 226.01 | -1.8165 |
| 25 | 240.93 | 1.6316 |
| 26 | 293.92 | -0.5425 |
| 27 | 258.20 | -6.3810 |
| 28 | 237.05 | -6.6544 |
| 29 | 324.63 | 1.6457 |
| 30 | 365.94 | 6.5741 |
| 31 | 284.15 | 6.4258 |
| 32 | 249.62 | 6.7705 |
| 33 | 219.96 | 4.2270 |
| 34 | 263.01 | -2.0695 |
| 35 | 289.10 | -2.5958 |
| 36 | 262.24 | 1.0829 |
| MD | 0.02 | |
| MAD | 3.06 | |
| RMSD | 3.93 | |