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.
B97 | B97-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -27.52 | 16.2832 | -33.71 | 10.0932 |
2 | -47.83 | 11.4733 | -51.38 | 7.9239 |
3 | -9.30 | 20.6987 | -16.81 | 13.1921 |
4 | -17.21 | 15.8919 | -22.18 | 10.9160 |
5 | -16.22 | 20.2764 | -24.44 | 12.0645 |
6 | -32.00 | 16.2037 | -37.67 | 10.5343 |
7 | 11.25 | 25.6510 | 1.60 | 16.0028 |
8 | 8.96 | 25.1567 | -0.39 | 15.8136 |
9 | 8.65 | 25.8535 | -1.29 | 15.9121 |
10 | 6.04 | 25.2362 | -3.56 | 15.6426 |
11 | -5.64 | 25.9553 | -16.36 | 15.2431 |
12 | -6.48 | 25.6151 | -17.22 | 14.8769 |
13 | -7.97 | 26.1319 | -19.01 | 15.0891 |
14 | -8.74 | 25.6559 | -19.76 | 14.6410 |
MD | 21.86 | 13.42 | ||
MAD | 21.86 | 13.42 | ||
RMSD | 22.39 | 13.66 |