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 | -43.27 | 0.5308 | -44.57 | -0.7740 |
| 2 | -59.18 | 0.1237 | -59.87 | -0.5662 |
| 3 | -26.27 | 3.7332 | -27.84 | 2.1567 |
| 4 | -29.87 | 3.2291 | -30.85 | 2.2469 |
| 5 | -34.08 | 2.4165 | -35.82 | 0.6762 |
| 6 | -45.89 | 2.3145 | -47.04 | 1.1644 |
| 7 | -7.71 | 6.6876 | -10.01 | 4.3947 |
| 8 | -9.80 | 6.3956 | -12.04 | 4.1584 |
| 9 | -10.55 | 6.6459 | -12.93 | 4.2700 |
| 10 | -12.86 | 6.3373 | -15.17 | 4.0258 |
| 11 | -26.68 | 4.9178 | -29.23 | 2.3667 |
| 12 | -27.21 | 4.8857 | -29.76 | 2.3405 |
| 13 | -29.18 | 4.9175 | -31.82 | 2.2763 |
| 14 | -29.61 | 4.7910 | -32.22 | 2.1756 |
| MD | 4.14 | 2.21 | ||
| MAD | 4.14 | 2.40 | ||
| RMSD | 4.64 | 2.73 | ||