All results were obtained with the aug-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 | 32.37 | 3.1679 | 32.37 | 3.1679 |
2 | 43.50 | 9.8020 | 43.50 | 9.8020 |
3 | 86.11 | 7.7072 | 86.11 | 7.7072 |
4 | 29.42 | -2.6840 | 29.42 | -2.6840 |
5 | 22.55 | 5.2473 | 22.55 | 5.2473 |
6 | 50.27 | 2.2744 | 50.27 | 2.2744 |
7 | 83.48 | -0.0179 | 83.48 | -0.0179 |
8 | 31.63 | 3.7330 | 31.63 | 3.7330 |
9 | 19.34 | 5.9399 | 19.32 | 5.9230 |
10 | 3.72 | 2.5207 | 3.70 | 2.5030 |
11 | 15.61 | 7.3106 | 15.61 | 7.3106 |
12 | 20.54 | 3.7424 | 20.54 | 3.7420 |
13 | 46.49 | 4.7929 | 46.49 | 4.7928 |
14 | 27.41 | -1.8943 | 27.41 | -1.8941 |
15 | 24.93 | -0.1723 | 24.93 | -0.1653 |
16 | 30.92 | -0.4786 | 30.88 | -0.5165 |
17 | 25.53 | 2.0347 | 25.53 | 2.0347 |
18 | 28.51 | -0.2871 | 28.52 | -0.2848 |
19 | 52.86 | -1.3419 | 52.86 | -1.3419 |
20 | 13.24 | 3.7357 | 13.24 | 3.7363 |
21 | 7.13 | 7.3315 | 7.13 | 7.3320 |
22 | 87.78 | -1.7182 | 87.78 | -1.7182 |
23 | 26.24 | 1.3416 | 26.24 | 1.3422 |
24 | 35.52 | -2.4848 | 35.52 | -2.4820 |
25 | 63.04 | 8.3407 | 63.14 | 8.4444 |
MD | 2.72 | 2.72 | ||
MAD | 3.60 | 3.61 | ||
RMSD | 4.51 | 4.52 |