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.
B1B95 | B1B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.40 | -0.1262 | 2.03 | 0.5099 |
2 | 2.46 | 0.8509 | 2.31 | 0.7006 |
3 | 2.57 | 0.6254 | 2.86 | 0.9116 |
4 | 2.25 | 0.4558 | 2.68 | 0.8801 |
5 | 2.08 | -0.0163 | 2.37 | 0.2730 |
6 | 2.58 | 0.6469 | 2.39 | 0.4592 |
7 | 1.98 | -0.1932 | 2.42 | 0.2381 |
8 | 2.15 | -0.2073 | 2.47 | 0.1103 |
9 | 3.39 | 0.8256 | 3.48 | 0.9221 |
10 | 3.42 | 0.7476 | 3.34 | 0.6676 |
MD | 0.36 | 0.57 | ||
MAD | 0.47 | 0.57 | ||
RMSD | 0.55 | 0.63 |