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 | 0.49 | -0.8044 | 1.28 | -0.0110 |
| 2 | 2.24 | -0.1759 | 2.72 | 0.3000 |
| 3 | 0.74 | -0.6584 | 1.41 | 0.0090 |
| 4 | 0.37 | -0.4756 | 0.90 | 0.0494 |
| 5 | 0.48 | -0.6818 | 1.12 | -0.0379 |
| 6 | 0.76 | -0.6576 | 1.39 | -0.0268 |
| 7 | 0.37 | -0.3173 | 0.63 | -0.0640 |
| 8 | 0.52 | -0.7969 | 1.34 | 0.0188 |
| 9 | 0.19 | -0.4892 | 0.72 | 0.0381 |
| 10 | 0.14 | -0.2970 | 0.32 | -0.1223 |
| 11 | 0.26 | -0.5372 | 0.89 | 0.0851 |
| 12 | 0.33 | -0.7087 | 1.16 | 0.1186 |
| 13 | 0.51 | -0.7768 | 1.55 | 0.2570 |
| 14 | 0.33 | -0.3719 | 0.92 | 0.2178 |
| 15 | 0.56 | -0.7353 | 1.23 | -0.0745 |
| 16 | 1.49 | -0.2053 | 1.75 | 0.0475 |
| 17 | 0.75 | -0.3940 | 1.14 | -0.0012 |
| 18 | 1.86 | -0.3356 | 2.30 | 0.1033 |
| 19 | 1.67 | -0.4019 | 2.20 | 0.1280 |
| 20 | 1.24 | -0.3979 | 1.86 | 0.2174 |
| 21 | 2.50 | -0.2989 | 2.97 | 0.1654 |
| 22 | 0.19 | -0.3884 | 0.75 | 0.1706 |
| 23 | 0.48 | -0.1958 | 0.73 | 0.0525 |
| 24 | 0.10 | -0.3975 | 0.49 | -0.0098 |
| 25 | 0.76 | -0.4841 | 1.28 | 0.0392 |
| 26 | 0.71 | -0.5320 | 1.29 | 0.0501 |
| 27 | 0.40 | -0.4357 | 1.00 | 0.1560 |
| 28 | 3.10 | -0.1908 | 3.60 | 0.3143 |
| MD | -0.47 | 0.08 | ||
| MAD | 0.47 | 0.10 | ||
| RMSD | 0.51 | 0.14 | ||