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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -4.50 | -4.6416 | 0.25 | 0.1090 |
2 | -2.06 | -2.9625 | -0.07 | -0.9720 |
3 | -5.63 | -6.7836 | 1.55 | 0.3977 |
4 | -2.88 | -3.6741 | 0.80 | 0.0140 |
5 | -4.94 | -6.2464 | 1.30 | -0.0129 |
6 | -0.94 | -2.8086 | 0.80 | -1.0705 |
7 | 0.55 | -1.8180 | 1.89 | -0.4845 |
8 | -4.42 | -6.4918 | 2.30 | 0.2306 |
9 | -2.43 | -4.9388 | 1.68 | -0.8324 |
10 | -1.72 | -3.7553 | 2.17 | 0.1255 |
MD | -4.41 | -0.25 | ||
MAD | 4.41 | 0.42 | ||
RMSD | 4.70 | 0.57 |