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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 312.99 | -1.9136 | 312.99 | -1.9136 |
| 2 | 127.18 | 3.8796 | 127.18 | 3.8796 |
| 3 | 206.67 | -8.2265 | 206.67 | -8.2265 |
| 4 | 197.73 | 7.3322 | 197.73 | 7.3322 |
| 5 | 261.75 | 2.1450 | 261.75 | 2.1450 |
| 6 | 332.97 | -2.3259 | 332.97 | -2.3259 |
| 7 | 316.84 | 3.0357 | 316.84 | 3.0357 |
| 8 | 398.99 | -2.7063 | 398.99 | -2.7063 |
| 9 | 121.64 | 3.1449 | 121.64 | 3.1449 |
| 10 | 174.10 | -2.1968 | 174.10 | -2.1968 |
| 11 | 136.14 | -1.8626 | 136.14 | -1.8626 |
| 12 | 184.04 | -3.9602 | 184.04 | -3.9602 |
| 13 | 236.52 | -5.3818 | 236.52 | -5.3818 |
| 14 | 238.90 | -0.0995 | 238.90 | -0.0995 |
| 15 | 296.87 | -2.2326 | 296.87 | -2.2326 |
| 16 | 292.31 | -4.0307 | 292.26 | -4.0796 |
| 17 | 228.36 | -7.3340 | 228.34 | -7.3532 |
| 18 | 297.82 | -3.1010 | 297.82 | -3.1010 |
| 19 | 283.99 | -8.6549 | 283.99 | -8.6583 |
| 20 | 362.71 | -8.5996 | 362.71 | -8.5999 |
| 21 | 252.73 | -2.6556 | 252.83 | -2.5582 |
| 22 | 231.71 | -2.3971 | 231.71 | -2.3971 |
| 23 | 226.21 | -0.1524 | 226.21 | -0.1537 |
| 24 | 221.66 | -6.1660 | 221.54 | -6.2813 |
| 25 | 236.96 | -2.3354 | 236.96 | -2.3356 |
| 26 | 289.61 | -4.8492 | 289.61 | -4.8496 |
| 27 | 253.81 | -10.7724 | 253.79 | -10.7990 |
| 28 | 232.66 | -11.0443 | 232.64 | -11.0695 |
| 29 | 325.79 | 2.8060 | 325.79 | 2.8060 |
| 30 | 370.71 | 11.3491 | 370.71 | 11.3491 |
| 31 | 289.12 | 11.3915 | 289.12 | 11.3918 |
| 32 | 247.22 | 4.3675 | 247.22 | 4.3675 |
| 33 | 220.37 | 4.6363 | 220.37 | 4.6379 |
| 34 | 262.89 | -2.1906 | 262.90 | -2.1857 |
| 35 | 289.26 | -2.4433 | 289.26 | -2.4415 |
| 36 | 260.22 | -0.9376 | 260.22 | -0.9372 |
| MD | -1.51 | -1.52 | ||
| MAD | 4.52 | 4.52 | ||
| RMSD | 5.53 | 5.53 | ||