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. J. Chem. Theory Comput. 2011, 7, 291-309.
B2PLYP | B2PLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.78 | 0.1792 | 0.65 | 0.0495 |
2 | 0.80 | 0.1829 | 0.65 | 0.0381 |
3 | 1.47 | 0.5102 | 1.03 | 0.0733 |
4 | 3.28 | 0.4672 | 2.89 | 0.0777 |
5 | 0.79 | 0.1915 | 0.63 | 0.0314 |
6 | 0.81 | 0.2018 | 0.64 | 0.0392 |
7 | 1.50 | 0.5642 | 1.00 | 0.0687 |
8 | 1.59 | 0.4162 | 1.25 | 0.0757 |
9 | 1.65 | 0.3529 | 1.37 | 0.0713 |
10 | 2.16 | 0.9094 | 1.36 | 0.1082 |
11 | 3.16 | 0.5286 | 2.70 | 0.0714 |
12 | 3.24 | 0.5040 | 2.81 | 0.0696 |
13 | 3.97 | 0.6892 | 3.40 | 0.1217 |
14 | 3.95 | 0.8703 | 3.15 | 0.0656 |
15 | 5.82 | 0.8981 | 5.03 | 0.1046 |
MD | 0.50 | 0.07 | ||
MAD | 0.50 | 0.07 | ||
RMSD | 0.56 | 0.08 |