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.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.61 | -0.3982 | 5.41 | 0.3998 |
| 2 | 14.38 | -1.4244 | 17.38 | 1.5776 |
| 3 | 26.00 | -1.4021 | 30.41 | 3.0059 |
| 4 | 34.45 | -1.4516 | 39.67 | 3.7684 |
| 5 | 41.00 | -5.0045 | 50.82 | 4.8235 |
| 6 | 41.33 | -4.4673 | 50.62 | 4.8227 |
| 7 | 42.43 | -2.8737 | 50.09 | 4.7893 |
| 8 | 42.70 | -1.5976 | 48.71 | 4.4084 |
| 9 | 65.90 | -6.6994 | 80.19 | 7.5866 |
| 10 | 65.85 | -6.7503 | 80.13 | 7.5257 |
| 11 | 183.95 | -16.1541 | 218.07 | 17.9719 |
| 12 | 182.46 | -30.1446 | 227.92 | 15.3184 |
| 13 | 184.40 | -30.6035 | 227.59 | 12.5855 |
| 14 | 187.43 | -30.4724 | 229.46 | 11.5646 |
| 15 | 35.03 | 1.5267 | 36.22 | 2.7167 |
| 16 | 58.20 | 1.2991 | 60.64 | 3.7441 |
| 17 | 77.23 | 0.7279 | 80.72 | 4.2179 |
| 18 | 114.47 | -3.3268 | 124.71 | 6.9112 |
| 19 | 113.65 | -1.2507 | 120.86 | 5.9623 |
| 20 | 27.07 | 0.4710 | 27.69 | 1.0940 |
| 21 | 48.53 | 0.1256 | 50.16 | 1.7556 |
| 22 | 66.55 | -1.0464 | 69.59 | 1.9886 |
| 23 | 80.45 | -4.3538 | 87.17 | 2.3712 |
| 24 | 81.01 | -3.7940 | 88.52 | 3.7160 |
| 25 | 94.26 | -6.4352 | 105.51 | 4.8078 |
| 26 | 108.15 | -7.5546 | 121.53 | 5.8344 |
| 27 | 23.76 | -4.7378 | 25.88 | -2.6248 |
| MD | -6.21 | 5.28 | ||
| MAD | 6.52 | 5.48 | ||
| RMSD | 11.16 | 6.92 | ||
| max | 1.53 | 17.97 | ||
| min | -30.60 | -2.62 | ||