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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -25.99 | 17.8052 | -32.01 | 11.7932 |
| 2 | -45.94 | 13.3582 | -49.10 | 10.2012 |
| 3 | -8.09 | 21.9095 | -16.00 | 14.0045 |
| 4 | -15.63 | 17.4722 | -20.74 | 12.3602 |
| 5 | -15.05 | 21.4546 | -24.11 | 12.3896 |
| 6 | -30.37 | 17.8333 | -36.22 | 11.9773 |
| 7 | 11.78 | 26.1821 | 1.91 | 16.3121 |
| 8 | 9.49 | 25.6916 | 0.21 | 16.4086 |
| 9 | 9.26 | 26.4628 | -1.01 | 16.1858 |
| 10 | 6.59 | 25.7943 | -3.04 | 16.1573 |
| 11 | -4.83 | 26.7724 | -16.61 | 14.9924 |
| 12 | -5.73 | 26.3670 | -17.57 | 14.5310 |
| 13 | -7.06 | 27.0405 | -19.30 | 14.8035 |
| 14 | -7.91 | 26.4899 | -20.15 | 14.2489 |
| MD | 22.90 | 14.03 | ||
| MAD | 22.90 | 14.03 | ||
| RMSD | 23.32 | 14.16 | ||
| max | 27.04 | 16.41 | ||
| min | 13.36 | 10.20 | ||