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.
revPBE38 | revPBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -15.81 | -0.6132 | -15.39 | -0.1882 |
2 | -0.40 | -2.2988 | 0.15 | -1.7513 |
3 | 6.09 | -0.7096 | 6.46 | -0.3356 |
4 | -1.79 | -8.7859 | -0.78 | -7.7799 |
5 | -0.74 | -0.8357 | -0.03 | -0.1293 |
6 | 0.60 | -0.7965 | 1.25 | -0.1529 |
7 | -3.60 | -0.3997 | -3.05 | 0.1493 |
8 | -2.01 | -0.7076 | -1.53 | -0.2251 |
9 | -2.77 | -0.9669 | -2.32 | -0.5171 |
10 | -18.88 | -1.3773 | -18.56 | -1.0576 |
11 | -10.96 | -0.9616 | -10.63 | -0.6289 |
12 | -9.56 | -0.9568 | -9.35 | -0.7542 |
13 | -6.93 | -0.6278 | -6.54 | -0.2432 |
14 | -6.96 | -0.6589 | -6.57 | -0.2668 |
15 | -7.21 | -0.6056 | -6.78 | -0.1790 |
16 | -7.09 | -0.6930 | -6.68 | -0.2807 |
17 | -3.84 | -0.8379 | -3.29 | -0.2925 |
18 | -4.41 | -0.5058 | -4.28 | -0.3767 |
19 | -12.74 | -0.7360 | -12.43 | -0.4272 |
20 | 3.83 | -0.8685 | 4.20 | -0.5035 |
21 | -13.30 | -0.7044 | -12.84 | -0.2441 |
22 | -11.53 | -0.4251 | -11.22 | -0.1215 |
23 | -9.48 | -0.8779 | -9.06 | -0.4628 |
24 | -13.49 | -0.6910 | -12.80 | 0.0018 |
25 | -4.19 | -0.8945 | -3.70 | -0.4026 |
26 | -4.62 | -0.7178 | -4.20 | -0.2959 |
27 | -3.90 | -1.2016 | -3.58 | -0.8779 |
28 | -6.59 | -0.6905 | -6.14 | -0.2370 |
29 | -7.06 | -0.8563 | -6.45 | -0.2500 |
30 | -5.22 | -1.0237 | -5.05 | -0.8540 |
31 | 0.22 | -0.4772 | 0.40 | -0.2977 |
32 | -11.36 | -0.5625 | -11.09 | -0.2919 |
33 | -9.05 | -0.6481 | -8.70 | -0.3001 |
34 | 1.81 | -0.8921 | 2.09 | -0.6108 |
35 | -10.05 | -0.6520 | -9.85 | -0.4467 |
36 | -0.71 | -0.7078 | -0.12 | -0.1192 |
37 | -4.04 | -1.1421 | -3.51 | -0.6136 |
38 | -25.08 | -2.5827 | -24.57 | -2.0667 |
39 | -26.18 | -2.0812 | -25.49 | -1.3854 |
40 | -27.79 | -2.3935 | -27.07 | -1.6750 |
41 | -14.53 | -1.4339 | -14.33 | -1.2348 |
42 | -9.36 | -2.9616 | -7.95 | -1.5488 |
43 | -3.20 | -0.8958 | -2.42 | -0.1199 |
MD | -1.17 | -0.71 | ||
MAD | 1.17 | 0.71 | ||
RMSD | 1.76 | 1.39 |