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.
mPWLYP | mPWLYP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 10.34 | -30.2513 | 17.25 | -23.3375 |
2 | 3.71 | -7.9671 | 3.41 | -8.2750 |
3 | 15.46 | -19.4794 | 16.57 | -18.3695 |
4 | 17.96 | -7.9306 | 17.73 | -8.1624 |
5 | 2.78 | -16.0103 | 6.29 | -12.5024 |
6 | 62.54 | 44.2425 | 55.36 | 37.0554 |
7 | 17.10 | -5.2132 | 18.84 | -3.4739 |
8 | 2.13 | -5.7847 | 2.62 | -5.2890 |
9 | 32.37 | -5.7641 | 32.96 | -5.1728 |
10 | 0.65 | -0.3117 | 0.67 | -0.2892 |
11 | 29.74 | -5.3392 | 30.00 | -5.0774 |
12 | 4.34 | -0.8568 | 5.00 | -0.2019 |
13 | -1.65 | -5.5197 | -0.64 | -4.5109 |
14 | 22.76 | 0.1720 | 22.07 | -0.5156 |
15 | -8.07 | -19.1400 | -7.25 | -18.3235 |
16 | 9.56 | -16.5204 | 11.61 | -14.4674 |
17 | 23.06 | 6.0435 | 22.64 | 5.6230 |
18 | 4.27 | -0.2527 | 3.36 | -1.1623 |
19 | -10.38 | -23.7645 | -8.82 | -22.2007 |
20 | -20.66 | -21.1447 | -16.01 | -16.4937 |
21 | 7.42 | -20.1869 | 8.67 | -18.9361 |
22 | 12.81 | -3.2433 | 14.15 | -1.8953 |
MD | -7.46 | -6.64 | ||
MAD | 12.05 | 10.52 | ||
RMSD | 16.37 | 14.09 |