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 | -30.33 | 1.5064 | -30.96 | 0.8771 |
| 2 | -1.24 | -1.1798 | -0.83 | -0.7724 |
| 3 | 37.30 | 0.0331 | 37.50 | 0.2297 |
| 4 | -14.61 | 4.3273 | -16.12 | 2.8211 |
| 5 | -44.79 | 3.4784 | -45.73 | 2.5442 |
| 6 | -36.60 | 8.4598 | -40.45 | 4.6150 |
| 7 | -23.76 | 0.6356 | -24.35 | 0.0500 |
| 8 | 40.26 | -0.1371 | 39.69 | -0.7090 |
| 9 | -13.03 | 1.5662 | -14.61 | -0.0090 |
| 10 | 18.88 | 0.0849 | 17.20 | -1.6027 |
| 11 | -25.66 | 5.1401 | -29.32 | 1.4776 |
| 12 | 16.73 | -0.8686 | 15.83 | -1.7716 |
| MD | 1.92 | 0.65 | ||
| MAD | 2.28 | 1.46 | ||
| RMSD | 3.37 | 1.95 | ||