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 | 27.49 | -13.0964 | 32.20 | -8.3876 |
| 2 | 8.42 | -3.2641 | 8.23 | -3.4516 |
| 3 | 27.45 | -7.4935 | 28.24 | -6.7029 |
| 4 | 24.32 | -1.5674 | 24.50 | -1.3911 |
| 5 | 11.83 | -6.9557 | 14.30 | -4.4941 |
| 6 | 40.89 | 22.5901 | 36.26 | 17.9631 |
| 7 | 20.01 | -2.3012 | 21.39 | -0.9176 |
| 8 | 4.77 | -3.1352 | 5.14 | -2.7736 |
| 9 | 35.17 | -2.9551 | 35.71 | -2.4157 |
| 10 | 0.52 | -0.4375 | 0.60 | -0.3578 |
| 11 | 32.53 | -2.5519 | 32.86 | -2.2212 |
| 12 | 4.57 | -0.6306 | 4.98 | -0.2203 |
| 13 | -1.35 | -5.2174 | -0.61 | -4.4787 |
| 14 | 24.29 | 1.7039 | 23.96 | 1.3661 |
| 15 | 3.32 | -7.7543 | 3.90 | -7.1679 |
| 16 | 18.45 | -7.6342 | 19.92 | -6.1598 |
| 17 | 19.52 | 2.5034 | 19.08 | 2.0623 |
| 18 | 4.92 | 0.4020 | 4.41 | -0.1132 |
| 19 | 2.16 | -11.2175 | 3.35 | -10.0259 |
| 20 | -10.64 | -11.1168 | -7.62 | -8.1026 |
| 21 | 17.64 | -9.9750 | 18.47 | -9.1445 |
| 22 | 14.38 | -1.6675 | 15.31 | -0.7362 |
| MD | -3.26 | -2.63 | ||
| MAD | 5.74 | 4.58 | ||
| RMSD | 7.80 | 6.24 | ||