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 | 316.81 | 1.9137 | 316.81 | 1.9137 |
2 | 128.49 | 5.1927 | 128.49 | 5.1927 |
3 | 206.83 | -8.0662 | 206.83 | -8.0662 |
4 | 198.86 | 8.4644 | 198.86 | 8.4644 |
5 | 264.49 | 4.8942 | 264.49 | 4.8942 |
6 | 337.68 | 2.3788 | 337.68 | 2.3788 |
7 | 315.89 | 2.0918 | 315.89 | 2.0918 |
8 | 398.30 | -3.4018 | 398.30 | -3.4018 |
9 | 120.72 | 2.2205 | 120.72 | 2.2205 |
10 | 172.47 | -3.8256 | 172.47 | -3.8256 |
11 | 141.08 | 3.0841 | 141.08 | 3.0841 |
12 | 189.60 | 1.5951 | 189.60 | 1.5951 |
13 | 242.85 | 0.9532 | 242.85 | 0.9532 |
14 | 239.27 | 0.2654 | 239.27 | 0.2654 |
15 | 297.78 | -1.3239 | 297.78 | -1.3239 |
16 | 290.92 | -5.4215 | 290.85 | -5.4868 |
17 | 229.64 | -6.0506 | 229.61 | -6.0758 |
18 | 297.80 | -3.1134 | 297.80 | -3.1134 |
19 | 285.04 | -7.6116 | 285.03 | -7.6160 |
20 | 363.63 | -7.6787 | 363.63 | -7.6790 |
21 | 251.24 | -4.1445 | 251.35 | -4.0362 |
22 | 237.21 | 3.1028 | 237.21 | 3.1028 |
23 | 230.80 | 4.4346 | 230.80 | 4.4328 |
24 | 222.76 | -5.0587 | 222.59 | -5.2312 |
25 | 237.77 | -1.5314 | 237.77 | -1.5316 |
26 | 291.28 | -3.1825 | 291.28 | -3.1829 |
27 | 255.52 | -9.0626 | 255.49 | -9.0915 |
28 | 234.63 | -9.0802 | 234.59 | -9.1207 |
29 | 322.27 | -0.7167 | 322.27 | -0.7167 |
30 | 365.72 | 6.3570 | 365.72 | 6.3570 |
31 | 286.21 | 8.4826 | 286.21 | 8.4829 |
32 | 248.45 | 5.5962 | 248.45 | 5.5963 |
33 | 222.10 | 6.3672 | 222.11 | 6.3688 |
34 | 262.30 | -2.7838 | 262.30 | -2.7788 |
35 | 288.27 | -3.4323 | 288.27 | -3.4304 |
36 | 259.47 | -1.6827 | 259.47 | -1.6823 |
MD | -0.55 | -0.56 | ||
MAD | 4.29 | 4.30 | ||
RMSD | 4.99 | 5.00 |