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 | 32.11 | -8.4809 | 35.40 | -5.1946 |
| 2 | 9.71 | -1.9663 | 9.60 | -2.0791 |
| 3 | 30.58 | -4.3642 | 31.16 | -3.7767 |
| 4 | 26.05 | 0.1575 | 26.26 | 0.3669 |
| 5 | 14.22 | -4.5750 | 15.94 | -2.8460 |
| 6 | 35.09 | 16.7933 | 31.89 | 13.5899 |
| 7 | 20.82 | -1.4862 | 21.78 | -0.5267 |
| 8 | 5.49 | -2.4220 | 5.75 | -2.1620 |
| 9 | 36.00 | -2.1257 | 36.43 | -1.6987 |
| 10 | 0.48 | -0.4783 | 0.53 | -0.4254 |
| 11 | 33.25 | -1.8306 | 33.50 | -1.5838 |
| 12 | 4.71 | -0.4885 | 4.98 | -0.2178 |
| 13 | -1.30 | -5.1666 | -0.77 | -4.6385 |
| 14 | 24.95 | 2.3577 | 24.70 | 2.1099 |
| 15 | 6.18 | -4.8949 | 6.60 | -4.4736 |
| 16 | 20.37 | -5.7093 | 21.39 | -4.6870 |
| 17 | 18.63 | 1.6106 | 18.28 | 1.2626 |
| 18 | 5.05 | 0.5325 | 4.72 | 0.1956 |
| 19 | 5.32 | -8.0607 | 6.17 | -7.2057 |
| 20 | -7.80 | -8.2829 | -5.72 | -6.1962 |
| 21 | 20.33 | -7.2768 | 20.90 | -6.7058 |
| 22 | 14.87 | -1.1845 | 15.51 | -0.5388 |
| MD | -2.15 | -1.70 | ||
| MAD | 4.10 | 3.29 | ||
| RMSD | 5.62 | 4.54 | ||