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 | 26.32 | -14.2703 | 37.35 | -3.2405 |
2 | 9.90 | -1.7848 | 9.31 | -2.3692 |
3 | 31.73 | -3.2056 | 34.16 | -0.7845 |
4 | 28.35 | 2.4583 | 28.90 | 3.0146 |
5 | 10.86 | -7.9281 | 16.80 | -1.9889 |
6 | 36.33 | 18.0337 | 25.94 | 7.6410 |
7 | 17.08 | -5.2268 | 20.17 | -2.1418 |
8 | 5.29 | -2.6228 | 6.46 | -1.4475 |
9 | 36.25 | -1.8819 | 37.60 | -0.5287 |
10 | 0.05 | -0.9140 | 0.10 | -0.8589 |
11 | 31.21 | -3.8746 | 31.92 | -3.1600 |
12 | 4.58 | -0.6152 | 5.62 | 0.4166 |
13 | 0.28 | -3.5874 | 2.20 | -1.6688 |
14 | 23.64 | 1.0485 | 22.92 | 0.3345 |
15 | 8.35 | -2.7184 | 9.82 | -1.2463 |
16 | 13.61 | -12.4710 | 17.28 | -8.8021 |
17 | 15.60 | -1.4163 | 14.89 | -2.1342 |
18 | 5.66 | 1.1410 | 4.60 | 0.0840 |
19 | 6.00 | -7.3751 | 8.98 | -4.3978 |
20 | -12.52 | -13.0020 | -5.98 | -6.4579 |
21 | 18.15 | -9.4558 | 20.30 | -7.3148 |
22 | 12.55 | -3.4967 | 14.64 | -1.4123 |
MD | -3.33 | -1.75 | ||
MAD | 5.39 | 2.79 | ||
RMSD | 7.29 | 3.75 |