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) 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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.08 | -0.2562 | 35.09 | -0.2468 |
| 2 | 29.79 | -1.1287 | 29.61 | -1.3111 |
| 3 | 26.85 | -1.4485 | 26.95 | -1.3452 |
| 4 | 38.70 | -0.8596 | 38.64 | -0.9212 |
| 5 | 26.61 | -1.5665 | 26.71 | -1.4734 |
| 6 | 34.19 | -1.4508 | 33.60 | -2.0433 |
| 7 | 21.97 | -0.1706 | 20.15 | -1.9863 |
| 8 | 18.09 | -0.1677 | 16.14 | -2.1238 |
| 9 | 15.02 | 5.2232 | 12.17 | 2.3712 |
| 10 | 23.19 | -0.3601 | 23.11 | -0.4418 |
| 11 | 27.83 | 1.5252 | 26.90 | 0.6002 |
| 12 | 20.01 | 1.9051 | 19.04 | 0.9400 |
| 13 | 14.39 | 2.1857 | 13.20 | 1.0023 |
| 14 | 12.52 | 1.4225 | 11.42 | 0.3239 |
| 15 | 6.44 | 1.1411 | 5.32 | 0.0202 |
| 16 | 4.94 | 0.9415 | 3.70 | -0.3019 |
| 17 | 13.05 | 1.5482 | 11.67 | 0.1671 |
| 18 | 5.74 | 1.7399 | 4.24 | 0.2385 |
| 19 | 0.67 | 2.0728 | -0.84 | 0.5649 |
| 20 | 18.15 | 3.1688 | 16.21 | 1.2273 |
| 21 | 16.48 | 2.9470 | 14.56 | 1.0324 |
| 22 | 24.08 | 4.2753 | 22.42 | 2.6141 |
| 23 | 29.86 | 4.5082 | 28.07 | 2.7114 |
| 24 | 22.04 | 3.9405 | 20.19 | 2.0922 |
| 25 | 22.01 | 3.8170 | 19.97 | 1.7796 |
| 26 | 32.89 | 4.8173 | 30.94 | 2.8632 |
| MD | 1.53 | 0.32 | ||
| MAD | 2.10 | 1.26 | ||
| RMSD | 2.57 | 1.52 | ||