All results were obtained with the aug-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. J. Chem. Theory Comput. 2011, 7, 291-309.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.61 | -0.3982 | 5.34 | 0.3335 |
| 2 | 14.38 | -1.4244 | 16.69 | 0.8934 |
| 3 | 26.00 | -1.4021 | 29.56 | 2.1566 |
| 4 | 34.45 | -1.4516 | 38.81 | 2.9053 |
| 5 | 41.00 | -5.0045 | 49.80 | 3.7986 |
| 6 | 41.33 | -4.4673 | 49.52 | 3.7226 |
| 7 | 42.43 | -2.8737 | 49.03 | 3.7285 |
| 8 | 42.70 | -1.5976 | 47.76 | 3.4594 |
| 9 | 65.90 | -6.6994 | 78.69 | 6.0902 |
| 10 | 65.85 | -6.7503 | 78.64 | 6.0377 |
| 11 | 183.95 | -16.1541 | 214.74 | 14.6405 |
| 12 | 182.46 | -30.1446 | 224.51 | 11.9148 |
| 13 | 184.40 | -30.6035 | 224.57 | 9.5681 |
| 14 | 187.43 | -30.4724 | 226.25 | 8.3458 |
| 15 | 35.03 | 1.5267 | 35.82 | 2.3231 |
| 16 | 58.20 | 1.2991 | 59.88 | 2.9754 |
| 17 | 77.23 | 0.7279 | 79.89 | 3.3915 |
| 18 | 114.47 | -3.3268 | 123.50 | 5.6993 |
| 19 | 113.65 | -1.2507 | 120.13 | 5.2270 |
| 20 | 27.07 | 0.4710 | 27.61 | 1.0079 |
| 21 | 48.53 | 0.1256 | 49.81 | 1.4105 |
| 22 | 66.55 | -1.0464 | 69.21 | 1.6080 |
| 23 | 80.45 | -4.3538 | 86.26 | 1.4638 |
| 24 | 81.01 | -3.7940 | 87.61 | 2.8120 |
| 25 | 94.26 | -6.4352 | 103.81 | 3.1133 |
| 26 | 108.15 | -7.5546 | 119.72 | 4.0178 |
| 27 | 23.76 | -4.7378 | 26.68 | -1.8204 |
| MD | -6.21 | 4.10 | ||
| MAD | 6.52 | 4.24 | ||
| RMSD | 11.16 | 5.41 | ||