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 | -39.92 | 3.8765 | -41.76 | 2.0358 |
2 | -56.48 | 2.8182 | -57.47 | 1.8300 |
3 | -22.74 | 7.2576 | -24.96 | 5.0414 |
4 | -27.01 | 6.0888 | -28.40 | 4.6963 |
5 | -30.41 | 6.0876 | -32.88 | 3.6172 |
6 | -42.78 | 5.4209 | -44.42 | 3.7842 |
7 | -3.98 | 10.4231 | -7.25 | 7.1472 |
8 | -6.11 | 10.0860 | -9.27 | 6.9269 |
9 | -6.75 | 10.4546 | -10.15 | 7.0510 |
10 | -9.13 | 10.0748 | -12.40 | 6.8034 |
11 | -22.49 | 9.1139 | -26.12 | 5.4755 |
12 | -23.09 | 9.0085 | -26.70 | 5.4032 |
13 | -24.92 | 9.1801 | -28.69 | 5.4051 |
14 | -25.43 | 8.9720 | -29.14 | 5.2553 |
MD | 7.78 | 5.03 | ||
MAD | 7.78 | 5.03 | ||
RMSD | 8.15 | 5.30 |