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 | 0.88 | 0.0472 | 0.83 | -0.0032 |
| 2 | 2.06 | -0.5411 | 2.29 | -0.3063 |
| 3 | 2.88 | -0.4933 | 3.05 | -0.3163 |
| 4 | 4.38 | -0.4944 | 4.67 | -0.2029 |
| 5 | 4.61 | -0.5651 | 4.93 | -0.2477 |
| 6 | 4.17 | -0.3042 | 4.32 | -0.1522 |
| 7 | 4.34 | -0.3436 | 4.51 | -0.1659 |
| 8 | 5.88 | -0.8067 | 6.27 | -0.4164 |
| 9 | 5.93 | -0.8163 | 6.36 | -0.3894 |
| 10 | 5.50 | -0.5777 | 5.82 | -0.2554 |
| 11 | 5.51 | -0.5423 | 5.82 | -0.2306 |
| 12 | 5.82 | -0.3534 | 5.90 | -0.2741 |
| 13 | 6.17 | -0.5750 | 6.58 | -0.1686 |
| 14 | 6.17 | -0.5360 | 6.46 | -0.2537 |
| 15 | 0.25 | -0.0225 | 0.17 | -0.0975 |
| 16 | 7.07 | 1.1544 | 6.09 | 0.1651 |
| 17 | 5.83 | 0.5432 | 4.97 | -0.3164 |
| MD | -0.31 | -0.21 | ||
| MAD | 0.51 | 0.23 | ||
| RMSD | 0.58 | 0.25 | ||