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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -52.91 | 12.1671 | -52.75 | 12.3306 |
| 2 | -26.18 | 0.4555 | -25.67 | 0.9720 |
| 3 | -92.37 | 11.5414 | -92.37 | 11.5447 |
| 4 | -47.68 | 5.0601 | -48.19 | 4.5487 |
| 5 | -34.56 | -1.9066 | -34.45 | -1.7966 |
| 6 | -23.73 | 2.9951 | -23.82 | 2.9150 |
| 7 | -20.26 | -0.1519 | -20.49 | -0.3833 |
| 8 | -39.03 | -2.7853 | -38.60 | -2.3596 |
| 9 | -3.17 | -7.1447 | -3.20 | -7.1748 |
| 10 | -25.15 | -5.6368 | -25.28 | -5.7724 |
| 11 | -38.90 | 1.1329 | -39.26 | 0.7707 |
| 12 | -20.05 | 6.0734 | -22.20 | 3.9187 |
| 13 | -15.00 | 0.0481 | -15.02 | 0.0250 |
| 14 | -5.14 | -2.1367 | -5.14 | -2.1351 |
| 15 | -13.26 | 2.8351 | -13.27 | 2.8297 |
| 16 | -0.32 | 2.8820 | -0.35 | 2.8527 |
| 17 | -12.95 | -0.0469 | -12.92 | -0.0230 |
| 18 | -10.55 | -1.0462 | -10.53 | -1.0323 |
| 19 | -5.45 | 0.7453 | -5.48 | 0.7176 |
| 20 | -18.08 | -1.5831 | -17.66 | -1.1580 |
| 21 | -31.11 | 0.4907 | -31.11 | 0.4903 |
| 22 | 0.43 | -5.1651 | 0.46 | -5.1361 |
| 23 | -24.58 | -4.4801 | -24.46 | -4.3574 |
| 24 | -0.12 | 2.2831 | -0.12 | 2.2835 |
| 25 | -16.56 | -2.7621 | -16.52 | -2.7248 |
| 26 | -5.02 | -4.4198 | -5.02 | -4.4185 |
| 27 | -9.91 | 4.4869 | -9.93 | 4.4660 |
| 28 | -4.78 | 6.0231 | -5.20 | 5.6010 |
| 29 | -7.54 | -0.5369 | -7.13 | -0.1257 |
| 30 | -2.40 | 0.8993 | -2.39 | 0.9094 |
| MD | 0.68 | 0.62 | ||
| MAD | 3.33 | 3.19 | ||
| RMSD | 4.51 | 4.39 | ||