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.
BPBE | BPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.97 | 0.3709 | 0.61 | 0.0109 |
2 | 1.01 | 0.3912 | 0.61 | -0.0037 |
3 | 2.08 | 1.1181 | 0.89 | -0.0747 |
4 | 3.74 | 0.9247 | 2.67 | -0.1403 |
5 | 1.00 | 0.4071 | 0.58 | -0.0157 |
6 | 1.04 | 0.4312 | 0.60 | -0.0042 |
7 | 2.16 | 1.2215 | 0.83 | -0.0992 |
8 | 2.07 | 0.8930 | 1.16 | -0.0179 |
9 | 2.04 | 0.7332 | 1.28 | -0.0207 |
10 | 3.21 | 1.9640 | 1.09 | -0.1609 |
11 | 3.67 | 1.0424 | 2.46 | -0.1732 |
12 | 3.74 | 0.9965 | 2.58 | -0.1629 |
13 | 4.62 | 1.3328 | 3.13 | -0.1538 |
14 | 4.91 | 1.8250 | 2.72 | -0.3618 |
15 | 6.72 | 1.7902 | 4.58 | -0.3404 |
MD | 1.03 | -0.11 | ||
MAD | 1.03 | 0.12 | ||
RMSD | 1.15 | 0.16 |