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 | -18.51 | -3.3149 | -18.35 | -3.1498 |
2 | -6.57 | -8.4728 | -6.39 | -8.2944 |
3 | 2.77 | -4.0326 | 2.89 | -3.9056 |
4 | -4.55 | -11.5480 | -4.19 | -11.1870 |
5 | -2.17 | -2.2715 | -1.94 | -2.0354 |
6 | -0.74 | -2.1367 | -0.54 | -1.9365 |
7 | -6.05 | -2.8469 | -5.86 | -2.6592 |
8 | -3.33 | -2.0346 | -3.19 | -1.8941 |
9 | -4.34 | -2.5444 | -4.19 | -2.3927 |
10 | -20.81 | -3.3136 | -20.70 | -3.2000 |
11 | -12.55 | -2.5508 | -12.44 | -2.4429 |
12 | -12.28 | -3.6797 | -12.22 | -3.6197 |
13 | -8.68 | -2.3806 | -8.55 | -2.2466 |
14 | -9.12 | -2.8184 | -8.98 | -2.6807 |
15 | -9.20 | -2.6044 | -9.05 | -2.4468 |
16 | -8.79 | -2.3928 | -8.65 | -2.2461 |
17 | -5.28 | -2.2812 | -5.08 | -2.0821 |
18 | -7.01 | -3.1140 | -6.96 | -3.0648 |
19 | -16.58 | -4.5847 | -16.49 | -4.4933 |
20 | 2.79 | -1.9134 | 2.90 | -1.7962 |
21 | -17.54 | -4.9405 | -17.38 | -4.7822 |
22 | -15.74 | -4.6350 | -15.62 | -4.5245 |
23 | -14.78 | -6.1782 | -14.64 | -6.0415 |
24 | -17.81 | -5.0077 | -17.56 | -4.7643 |
25 | -6.68 | -3.3845 | -6.53 | -3.2313 |
26 | -7.37 | -3.4729 | -7.18 | -3.2823 |
27 | -5.73 | -3.0307 | -5.60 | -2.9011 |
28 | -9.94 | -4.0422 | -9.78 | -3.8817 |
29 | -10.96 | -4.7562 | -10.74 | -4.5417 |
30 | -7.36 | -3.1582 | -7.29 | -3.0938 |
31 | -0.37 | -1.0689 | -0.32 | -1.0204 |
32 | -15.50 | -4.6997 | -15.39 | -4.5917 |
33 | -13.42 | -5.0164 | -13.31 | -4.9086 |
34 | 0.39 | -2.3140 | 0.47 | -2.2278 |
35 | -13.65 | -4.2529 | -13.59 | -4.1868 |
36 | -3.35 | -3.3472 | -3.15 | -3.1472 |
37 | -7.14 | -4.2433 | -6.96 | -4.0610 |
38 | -31.68 | -9.1814 | -31.53 | -9.0269 |
39 | -32.51 | -8.4092 | -32.28 | -8.1835 |
40 | -34.31 | -8.9073 | -34.07 | -8.6687 |
41 | -17.93 | -4.8306 | -17.86 | -4.7643 |
42 | -12.40 | -5.9957 | -11.96 | -5.5578 |
43 | -4.33 | -2.0279 | -4.03 | -1.7326 |
MD | -4.13 | -3.97 | ||
MAD | 4.13 | 3.97 | ||
RMSD | 4.69 | 4.54 |