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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 67.68 | 10.2367 | 67.68 | 10.2377 |
| 2 | 39.37 | 4.0265 | 40.45 | 5.1135 |
| 3 | 45.48 | 8.2323 | 46.18 | 8.9283 |
| 4 | 35.79 | 0.5094 | 38.48 | 3.2014 |
| 5 | 22.19 | -0.3793 | 23.36 | 0.7867 |
| 6 | 4.31 | 5.3177 | 4.07 | 5.0847 |
| 7 | 1.04 | -0.0413 | 1.51 | 0.4277 |
| 8 | 2.46 | -7.0405 | 6.80 | -2.7035 |
| 9 | 12.25 | 1.7514 | 12.85 | 2.3534 |
| 10 | 67.51 | -2.0461 | 67.85 | -1.7121 |
| 11 | 106.00 | 11.6368 | 106.26 | 11.8998 |
| MD | 2.93 | 3.97 | ||
| MAD | 4.66 | 4.77 | ||
| RMSD | 6.10 | 6.07 | ||
| max | 11.64 | 11.90 | ||
| min | -7.04 | -2.70 | ||