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.
revPBE38 | revPBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.95 | 0.3534 | 0.69 | 0.0919 |
2 | 1.00 | 0.3829 | 0.71 | 0.0954 |
3 | 1.96 | 0.9952 | 1.07 | 0.1061 |
4 | 3.77 | 0.9592 | 2.98 | 0.1624 |
5 | 0.99 | 0.3979 | 0.68 | 0.0878 |
6 | 1.03 | 0.4292 | 0.72 | 0.1112 |
7 | 2.03 | 1.0970 | 1.04 | 0.1091 |
8 | 2.02 | 0.8414 | 1.35 | 0.1701 |
9 | 2.04 | 0.7423 | 1.50 | 0.1950 |
10 | 2.98 | 1.7325 | 1.39 | 0.1404 |
11 | 3.70 | 1.0722 | 2.79 | 0.1600 |
12 | 3.78 | 1.0433 | 2.91 | 0.1747 |
13 | 4.68 | 1.3950 | 3.57 | 0.2895 |
14 | 4.85 | 1.7664 | 3.21 | 0.1281 |
15 | 6.79 | 1.8671 | 5.21 | 0.2806 |
MD | 1.01 | 0.15 | ||
MAD | 1.01 | 0.15 | ||
RMSD | 1.12 | 0.17 |