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 | 0.21 | -1.0773 | 1.30 | 0.0062 |
| 2 | 2.03 | -0.3869 | 2.70 | 0.2771 |
| 3 | 0.48 | -0.9188 | 1.39 | -0.0082 |
| 4 | 0.20 | -0.6465 | 0.92 | 0.0656 |
| 5 | 0.26 | -0.8953 | 1.14 | -0.0222 |
| 6 | 0.45 | -0.9707 | 1.31 | -0.1086 |
| 7 | 0.31 | -0.3812 | 0.66 | -0.0264 |
| 8 | 0.14 | -1.1757 | 1.27 | -0.0527 |
| 9 | 0.04 | -0.6443 | 0.75 | 0.0715 |
| 10 | 0.05 | -0.3879 | 0.31 | -0.1254 |
| 11 | 0.06 | -0.7447 | 0.91 | 0.1093 |
| 12 | 0.09 | -0.9521 | 1.21 | 0.1743 |
| 13 | 0.16 | -1.1292 | 1.56 | 0.2721 |
| 14 | 0.14 | -0.5592 | 0.94 | 0.2412 |
| 15 | 0.21 | -1.0865 | 1.12 | -0.1777 |
| 16 | 1.33 | -0.3700 | 1.68 | -0.0221 |
| 17 | 0.56 | -0.5787 | 1.10 | -0.0409 |
| 18 | 1.65 | -0.5546 | 2.24 | 0.0422 |
| 19 | 1.44 | -0.6295 | 2.16 | 0.0898 |
| 20 | 0.98 | -0.6579 | 1.82 | 0.1770 |
| 21 | 2.23 | -0.5726 | 2.88 | 0.0768 |
| 22 | -0.02 | -0.6031 | 0.74 | 0.1588 |
| 23 | 0.39 | -0.2937 | 0.73 | 0.0542 |
| 24 | -0.06 | -0.5568 | 0.48 | -0.0249 |
| 25 | 0.51 | -0.7259 | 1.23 | -0.0093 |
| 26 | 0.45 | -0.7865 | 1.26 | 0.0161 |
| 27 | 0.21 | -0.6343 | 1.02 | 0.1832 |
| 28 | 2.86 | -0.4345 | 3.56 | 0.2651 |
| MD | -0.69 | 0.06 | ||
| MAD | 0.69 | 0.10 | ||
| RMSD | 0.73 | 0.13 | ||