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 | 31.22 | -9.3731 | 40.78 | 0.1944 |
2 | 12.17 | 0.4891 | 11.79 | 0.1144 |
3 | 35.58 | 0.6389 | 37.33 | 2.3912 |
4 | 31.12 | 5.2341 | 31.61 | 5.7195 |
5 | 13.38 | -5.4121 | 18.48 | -0.3079 |
6 | 29.51 | 11.2081 | 19.32 | 1.0181 |
7 | 17.91 | -4.3958 | 20.23 | -2.0751 |
8 | 5.58 | -2.3307 | 6.50 | -1.4124 |
9 | 38.49 | 0.3629 | 39.70 | 1.5659 |
10 | -0.06 | -1.0154 | -0.12 | -1.0778 |
11 | 31.49 | -3.5868 | 31.93 | -3.1524 |
12 | 4.48 | -0.7170 | 5.13 | -0.0693 |
13 | 0.47 | -3.4009 | 2.00 | -1.8693 |
14 | 24.44 | 1.8500 | 23.46 | 0.8672 |
15 | 11.84 | 0.7698 | 13.24 | 2.1732 |
16 | 15.36 | -10.7229 | 18.31 | -7.7660 |
17 | 14.75 | -2.2702 | 13.92 | -3.1045 |
18 | 5.81 | 1.2929 | 4.67 | 0.1475 |
19 | 9.88 | -3.5046 | 12.36 | -1.0157 |
20 | -9.48 | -9.9648 | -3.54 | -4.0179 |
21 | 21.06 | -6.5454 | 23.03 | -4.5763 |
22 | 13.09 | -2.9562 | 14.86 | -1.1911 |
MD | -2.02 | -0.79 | ||
MAD | 4.00 | 2.08 | ||
RMSD | 5.27 | 2.84 |