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.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -14.36 | 0.8355 | -14.11 | 1.0925 |
| 2 | 1.27 | -0.6315 | 1.57 | -0.3255 |
| 3 | 6.67 | -0.1294 | 6.82 | 0.0166 |
| 4 | 1.88 | -8.8766 | -1.38 | -8.3766 |
| 5 | -0.64 | -0.7393 | -0.19 | -0.2873 |
| 6 | 0.69 | -0.7068 | 1.08 | -0.3188 |
| 7 | -4.12 | -0.9198 | -3.80 | -0.5968 |
| 8 | -2.13 | -0.8271 | -1.82 | -0.5241 |
| 9 | -2.54 | -0.7426 | -2.24 | -0.4436 |
| 10 | -18.18 | -0.6792 | -17.95 | -0.4542 |
| 11 | -10.21 | -0.2107 | -10.02 | -0.0217 |
| 12 | -8.91 | -0.3105 | -8.79 | -0.1925 |
| 13 | -7.09 | -0.7873 | -6.82 | -0.5213 |
| 14 | -7.20 | -0.9019 | -6.93 | -0.6279 |
| 15 | -7.32 | -0.7170 | -7.09 | -0.4940 |
| 16 | -7.15 | -0.7507 | -6.94 | -0.5387 |
| 17 | -3.70 | -0.6987 | -3.24 | -0.2427 |
| 18 | -4.40 | -0.4961 | -4.35 | -0.4531 |
| 19 | -13.53 | -1.5340 | -13.32 | -1.3220 |
| 20 | 4.24 | -0.4575 | 4.53 | -0.1665 |
| 21 | -14.28 | -1.6779 | -13.89 | -1.2859 |
| 22 | -12.17 | -1.0686 | -11.92 | -0.8166 |
| 23 | -10.33 | -1.7250 | -10.06 | -1.4590 |
| 24 | -14.50 | -1.6960 | -13.89 | -1.0900 |
| 25 | -4.24 | -0.9423 | -4.02 | -0.7153 |
| 26 | -4.48 | -0.5811 | -4.16 | -0.2641 |
| 27 | -3.76 | -1.0581 | -3.38 | -0.6781 |
| 28 | -6.77 | -0.8701 | -6.59 | -0.6881 |
| 29 | -7.28 | -1.0773 | -6.98 | -0.7843 |
| 30 | -5.04 | -0.8394 | -4.87 | -0.6724 |
| 31 | 0.23 | -0.4736 | 0.32 | -0.3776 |
| 32 | -12.22 | -1.4158 | -12.05 | -1.2468 |
| 33 | -9.64 | -1.2432 | -9.49 | -1.0912 |
| 34 | 2.00 | -0.7003 | 2.16 | -0.5353 |
| 35 | -10.72 | -1.3247 | -10.61 | -1.2097 |
| 36 | -0.81 | -0.8085 | -0.48 | -0.4765 |
| 37 | -3.97 | -1.0713 | -3.61 | -0.7083 |
| 38 | -25.25 | -2.7495 | -24.95 | -2.4455 |
| 39 | -27.34 | -3.2360 | -26.86 | -2.7620 |
| 40 | -28.95 | -3.5464 | -28.56 | -3.1584 |
| 41 | -13.91 | -0.8075 | -13.78 | -0.6835 |
| 42 | -8.40 | -1.9962 | -7.37 | -0.9662 |
| 43 | -2.95 | -0.6465 | -2.29 | 0.0145 |
| MD | -1.21 | -0.90 | ||
| MAD | 1.24 | 0.96 | ||
| RMSD | 1.85 | 1.63 | ||
| max | 0.84 | 1.09 | ||
| min | -8.88 | -8.38 | ||