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 | -0.99 | -2.2815 | 1.06 | -0.2342 |
| 2 | 1.07 | -1.3533 | 2.52 | 0.0956 |
| 3 | -0.68 | -2.0825 | 1.18 | -0.2228 |
| 4 | -0.53 | -1.3785 | 0.82 | -0.0276 |
| 5 | -0.61 | -1.7678 | 0.99 | -0.1690 |
| 6 | -0.80 | -2.2199 | 0.74 | -0.6762 |
| 7 | 0.06 | -0.6346 | 0.89 | 0.1958 |
| 8 | -1.51 | -2.8313 | 0.80 | -0.5211 |
| 9 | -0.61 | -1.2938 | 0.81 | 0.1254 |
| 10 | -0.36 | -0.8050 | 0.28 | -0.1634 |
| 11 | -0.87 | -1.6743 | 0.95 | 0.1519 |
| 12 | -0.97 | -2.0121 | 1.33 | 0.2918 |
| 13 | -1.34 | -2.6289 | 1.38 | 0.0916 |
| 14 | -0.65 | -1.3483 | 0.97 | 0.2709 |
| 15 | -1.32 | -2.6230 | 0.51 | -0.7933 |
| 16 | 0.68 | -1.0211 | 1.45 | -0.2500 |
| 17 | -0.18 | -1.3239 | 0.96 | -0.1843 |
| 18 | 0.85 | -1.3538 | 2.04 | -0.1553 |
| 19 | 0.63 | -1.4392 | 2.05 | -0.0173 |
| 20 | 0.05 | -1.5932 | 1.67 | 0.0315 |
| 21 | 1.03 | -1.7678 | 2.55 | -0.2522 |
| 22 | -0.92 | -1.5045 | 0.61 | 0.0275 |
| 23 | -0.06 | -0.7384 | 0.72 | 0.0366 |
| 24 | -0.76 | -1.2614 | 0.27 | -0.2265 |
| 25 | -0.54 | -1.7845 | 0.94 | -0.2972 |
| 26 | -0.63 | -1.8700 | 0.97 | -0.2689 |
| 27 | -0.61 | -1.4461 | 1.12 | 0.2757 |
| 28 | 1.85 | -1.4382 | 3.46 | 0.1700 |
| MD | -1.62 | -0.10 | ||
| MAD | 1.62 | 0.22 | ||
| RMSD | 1.71 | 0.29 | ||