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 | 4.80 | -0.2147 | 5.48 | 0.4693 |
| 2 | 15.17 | -0.6260 | 17.53 | 1.7310 |
| 3 | 27.46 | 0.0569 | 31.08 | 3.6779 |
| 4 | 36.27 | 0.3707 | 40.61 | 4.7127 |
| 5 | 43.33 | -2.6727 | 51.52 | 5.5153 |
| 6 | 43.69 | -2.1139 | 51.45 | 5.6501 |
| 7 | 44.79 | -0.5058 | 51.19 | 5.8862 |
| 8 | 44.80 | 0.4999 | 49.79 | 5.4949 |
| 9 | 69.80 | -2.7995 | 81.82 | 9.2215 |
| 10 | 69.74 | -2.8607 | 81.76 | 9.1593 |
| 11 | 194.71 | -5.3852 | 223.71 | 23.6148 |
| 12 | 192.83 | -19.7688 | 231.65 | 19.0532 |
| 13 | 194.83 | -20.1655 | 231.74 | 16.7445 |
| 14 | 198.06 | -19.8386 | 233.86 | 15.9614 |
| 15 | 35.90 | 2.3968 | 36.70 | 3.2048 |
| 16 | 59.14 | 2.2379 | 61.02 | 4.1219 |
| 17 | 78.19 | 1.6948 | 81.02 | 4.5228 |
| 18 | 117.30 | -0.5004 | 125.81 | 8.0096 |
| 19 | 115.92 | 1.0202 | 121.87 | 6.9712 |
| 20 | 28.06 | 1.4620 | 28.50 | 1.9020 |
| 21 | 49.61 | 1.2103 | 50.79 | 2.3873 |
| 22 | 67.82 | 0.2158 | 70.20 | 2.6018 |
| 23 | 81.52 | -3.2827 | 87.29 | 2.4893 |
| 24 | 82.81 | -1.9941 | 89.17 | 4.3739 |
| 25 | 96.28 | -4.4213 | 105.70 | 4.9967 |
| 26 | 110.84 | -4.8578 | 122.17 | 6.4732 |
| 27 | 19.94 | -8.5569 | 22.35 | -6.1489 |
| MD | -3.31 | 6.40 | ||
| MAD | 4.14 | 6.86 | ||
| RMSD | 7.20 | 8.81 | ||
| max | 2.40 | 23.61 | ||
| min | -20.17 | -6.15 | ||