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 | -2.03 | -2.1728 | 0.09 | -0.0482 |
2 | -0.18 | -1.0769 | 0.81 | -0.0934 |
3 | -2.02 | -3.1716 | 1.27 | 0.1233 |
4 | -0.85 | -1.6371 | 0.79 | -0.0046 |
5 | -1.46 | -2.7717 | 1.36 | 0.0510 |
6 | 0.80 | -1.0672 | 1.67 | -0.2046 |
7 | 1.59 | -0.7784 | 2.16 | -0.2124 |
8 | -0.84 | -2.9055 | 2.20 | 0.1337 |
9 | 0.11 | -2.4037 | 1.95 | -0.5595 |
10 | 0.14 | -1.9041 | 1.81 | -0.2329 |
MD | -1.99 | -0.10 | ||
MAD | 1.99 | 0.17 | ||
RMSD | 2.14 | 0.22 |