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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.10 | -0.4230 | 1.43 | -0.0907 |
| 2 | 1.67 | 0.0596 | 1.58 | -0.0323 |
| 3 | 1.97 | 0.0186 | 2.11 | 0.1659 |
| 4 | 1.41 | -0.3862 | 1.62 | -0.1701 |
| 5 | 1.94 | -0.1577 | 2.11 | 0.0082 |
| 6 | 2.00 | 0.0669 | 1.89 | -0.0413 |
| 7 | 1.81 | -0.3676 | 2.04 | -0.1338 |
| 8 | 1.99 | -0.3720 | 2.17 | -0.1940 |
| 9 | 2.24 | -0.3243 | 2.28 | -0.2811 |
| 10 | 2.64 | -0.0361 | 2.59 | -0.0805 |
| MD | -0.19 | -0.08 | ||
| MAD | 0.22 | 0.12 | ||
| RMSD | 0.27 | 0.14 | ||