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.
MPWB1K | MPWB1K-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 171.24 | 3.4422 | 171.31 | 3.5111 |
2 | 198.08 | 4.6787 | 198.22 | 4.8242 |
3 | 215.38 | 5.6833 | 215.53 | 5.8331 |
4 | 226.30 | 6.5962 | 226.45 | 6.7483 |
5 | 213.46 | 1.5597 | 213.48 | 1.5809 |
6 | 173.79 | 2.1949 | 173.81 | 2.2071 |
7 | 161.29 | 3.8872 | 161.35 | 3.9468 |
8 | 156.90 | 0.1024 | 157.04 | 0.2353 |
9 | 193.55 | 0.8460 | 193.77 | 1.0727 |
10 | 175.09 | 0.8872 | 175.14 | 0.9404 |
11 | 138.47 | 0.6691 | 138.49 | 0.6895 |
12 | 105.59 | -0.7092 | 105.59 | -0.7091 |
MD | 2.49 | 2.57 | ||
MAD | 2.60 | 2.69 | ||
RMSD | 3.35 | 3.43 |