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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oBLYP | oBLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -50.82 | 14.2561 | -50.79 | 14.2851 |
| 2 | -25.04 | 1.5996 | -24.99 | 1.6526 |
| 3 | -91.30 | 12.6070 | -91.30 | 12.6080 |
| 4 | -47.73 | 5.0057 | -47.79 | 4.9537 |
| 5 | -34.63 | -1.9816 | -34.59 | -1.9406 |
| 6 | -23.57 | 3.1553 | -23.74 | 2.9853 |
| 7 | -20.37 | -0.2626 | -20.79 | -0.6846 |
| 8 | -39.62 | -3.3814 | -39.78 | -3.5374 |
| 9 | -3.81 | -7.7816 | -3.83 | -7.7976 |
| 10 | -25.77 | -6.2562 | -25.80 | -6.2912 |
| 11 | -39.22 | 0.8115 | -39.52 | 0.5055 |
| 12 | -21.94 | 4.1800 | -23.69 | 2.4260 |
| 13 | -14.92 | 0.1334 | -14.94 | 0.1064 |
| 14 | -3.71 | -0.7095 | -3.71 | -0.7085 |
| 15 | -14.92 | 1.1798 | -14.93 | 1.1688 |
| 16 | -1.58 | 1.6231 | -1.63 | 1.5711 |
| 17 | -13.34 | -0.4433 | -13.30 | -0.4023 |
| 18 | -10.66 | -1.1602 | -10.63 | -1.1282 |
| 19 | -5.29 | 0.9136 | -5.34 | 0.8626 |
| 20 | -18.52 | -2.0175 | -18.05 | -1.5485 |
| 21 | -32.84 | -1.2352 | -32.84 | -1.2362 |
| 22 | 0.44 | -5.1628 | 0.49 | -5.1118 |
| 23 | -23.50 | -3.3997 | -23.11 | -3.0147 |
| 24 | 1.14 | 3.5397 | 1.14 | 3.5407 |
| 25 | -15.28 | -1.4777 | -15.16 | -1.3627 |
| 26 | -4.85 | -4.2492 | -4.85 | -4.2492 |
| 27 | -10.00 | 4.4032 | -10.03 | 4.3702 |
| 28 | -4.82 | 5.9774 | -5.28 | 5.5164 |
| 29 | -7.86 | -0.8573 | -7.42 | -0.4203 |
| 30 | -2.68 | 0.6169 | -2.67 | 0.6259 |
| MD | 0.65 | 0.59 | ||
| MAD | 3.35 | 3.22 | ||
| RMSD | 4.74 | 4.66 | ||
| max | 14.26 | 14.29 | ||
| min | -7.78 | -7.80 | ||