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.
OPBE | OPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.31 | 0.7166 | 0.68 | 0.0785 |
2 | 1.38 | 0.7657 | 0.67 | 0.0607 |
3 | 2.97 | 2.0093 | 1.03 | 0.0677 |
4 | 4.66 | 1.8500 | 2.90 | 0.0919 |
5 | 1.38 | 0.7852 | 0.64 | 0.0454 |
6 | 1.44 | 0.8319 | 0.66 | 0.0522 |
7 | 3.09 | 2.1583 | 0.96 | 0.0210 |
8 | 2.84 | 1.6628 | 1.28 | 0.1040 |
9 | 2.79 | 1.4861 | 1.42 | 0.1193 |
10 | 4.69 | 3.4435 | 1.25 | 0.0015 |
11 | 4.65 | 2.0214 | 2.66 | 0.0244 |
12 | 4.73 | 1.9889 | 2.81 | 0.0662 |
13 | 5.93 | 2.6481 | 3.35 | 0.0665 |
14 | 6.52 | 3.4402 | 3.13 | 0.0444 |
15 | 8.50 | 3.5712 | 5.01 | 0.0894 |
MD | 1.96 | 0.06 | ||
MAD | 1.96 | 0.06 | ||
RMSD | 2.18 | 0.07 |