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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -3.19 | -4.8060 | -3.18 | -4.8025 |
2 | 17.29 | -4.5944 | 17.24 | -4.6426 |
3 | 2.95 | -4.2471 | 2.99 | -4.2110 |
4 | 0.97 | -0.0226 | 0.87 | -0.1188 |
5 | 0.60 | -0.3341 | 0.80 | -0.1336 |
6 | 3.86 | 1.2358 | 3.70 | 1.0812 |
7 | 6.97 | -4.1779 | 6.95 | -4.1965 |
8 | 21.83 | -1.0719 | 21.86 | -1.0410 |
9 | 9.11 | 2.1740 | 8.96 | 2.0245 |
10 | 2.56 | -1.0196 | 3.23 | -0.3546 |
11 | -1.75 | -3.6644 | 0.64 | -1.2720 |
12 | 46.94 | -0.0074 | 46.74 | -0.2149 |
13 | 39.18 | 3.1401 | 38.78 | 2.7386 |
14 | 24.83 | 0.6290 | 24.80 | 0.6001 |
15 | 7.73 | 0.4740 | 7.80 | 0.5351 |
16 | 5.83 | -4.9838 | 5.86 | -4.9546 |
17 | 26.11 | -0.8747 | 26.35 | -0.6347 |
18 | 11.17 | 0.0134 | 11.04 | -0.1240 |
19 | 3.84 | -0.7604 | 3.85 | -0.7479 |
20 | 17.32 | -2.9109 | 17.28 | -2.9528 |
21 | 1.17 | 0.2299 | 1.12 | 0.1753 |
22 | 5.78 | 2.5536 | 5.83 | 2.5985 |
23 | 4.95 | -0.3149 | 5.03 | -0.2267 |
24 | 11.90 | -0.6187 | 11.92 | -0.6017 |
25 | 22.46 | -4.0266 | 22.50 | -3.9857 |
26 | 17.64 | -0.5177 | 17.60 | -0.5586 |
27 | 61.58 | -2.5902 | 61.79 | -2.3817 |
28 | 28.41 | -2.8128 | 28.46 | -2.7627 |
29 | 14.76 | 2.8563 | 14.67 | 2.7744 |
30 | 9.14 | -0.3626 | 9.03 | -0.4672 |
31 | 17.98 | 3.9265 | 18.09 | 4.0439 |
32 | 10.54 | 3.4367 | 10.45 | 3.3516 |
33 | 10.33 | 4.7140 | 9.66 | 4.0443 |
34 | 9.82 | 2.5588 | 9.84 | 2.5805 |
MD | -0.49 | -0.44 | ||
MAD | 2.14 | 2.00 | ||
RMSD | 2.71 | 2.58 |