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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BHLYP | BHLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -29.00 | 2.8428 | -29.91 | 1.9310 |
2 | -0.90 | -0.8366 | -0.31 | -0.2501 |
3 | 41.86 | 4.5905 | 42.15 | 4.8753 |
4 | -12.91 | 6.0273 | -15.11 | 3.8320 |
5 | -41.39 | 6.8833 | -42.79 | 5.4793 |
6 | -33.43 | 11.6335 | -39.10 | 5.9622 |
7 | -21.42 | 2.9822 | -22.29 | 2.1140 |
8 | 39.77 | -0.6310 | 38.95 | -1.4462 |
9 | -12.26 | 2.3357 | -14.68 | -0.0789 |
10 | 16.98 | -1.8157 | 14.62 | -4.1811 |
11 | -23.60 | 7.2016 | -29.02 | 1.7808 |
12 | 13.35 | -4.2469 | 12.09 | -5.5074 |
MD | 3.08 | 1.21 | ||
MAD | 4.34 | 3.12 | ||
RMSD | 5.30 | 3.71 |