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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -16.10 | -0.8980 | -15.66 | -0.4633 |
2 | -1.74 | -3.6351 | -1.03 | -2.9261 |
3 | 5.48 | -1.3226 | 6.00 | -0.8031 |
4 | -2.52 | -9.5202 | -1.33 | -8.3270 |
5 | -1.15 | -1.2457 | -0.38 | -0.4775 |
6 | 0.22 | -1.1830 | 0.89 | -0.5071 |
7 | -4.29 | -1.0891 | -3.61 | -0.4083 |
8 | -2.40 | -1.0997 | -1.83 | -0.5315 |
9 | -3.01 | -1.2148 | -2.46 | -0.6640 |
10 | -19.08 | -1.5781 | -18.70 | -1.1992 |
11 | -11.22 | -1.2233 | -10.83 | -0.8329 |
12 | -10.11 | -1.5070 | -9.88 | -1.2781 |
13 | -7.33 | -1.0268 | -6.90 | -0.6048 |
14 | -7.43 | -1.1313 | -7.01 | -0.7136 |
15 | -7.65 | -1.0473 | -7.18 | -0.5819 |
16 | -7.49 | -1.0939 | -7.04 | -0.6416 |
17 | -4.14 | -1.1413 | -3.43 | -0.4341 |
18 | -4.74 | -0.8408 | -4.53 | -0.6262 |
19 | -13.29 | -1.2926 | -12.87 | -0.8748 |
20 | 3.71 | -0.9903 | 4.23 | -0.4672 |
21 | -14.00 | -1.3953 | -13.39 | -0.7854 |
22 | -12.32 | -1.2175 | -11.96 | -0.8630 |
23 | -10.44 | -1.8408 | -9.93 | -1.3273 |
24 | -14.29 | -1.4872 | -13.38 | -0.5802 |
25 | -4.73 | -1.4255 | -4.17 | -0.8713 |
26 | -5.00 | -1.1044 | -4.46 | -0.5617 |
27 | -4.24 | -1.5430 | -3.71 | -1.0089 |
28 | -7.09 | -1.1910 | -6.51 | -0.6086 |
29 | -7.70 | -1.4953 | -6.98 | -0.7750 |
30 | -5.43 | -1.2333 | -5.13 | -0.9287 |
31 | 0.08 | -0.6220 | 0.23 | -0.4740 |
32 | -12.00 | -1.1961 | -11.67 | -0.8739 |
33 | -9.75 | -1.3521 | -9.42 | -1.0177 |
34 | 1.64 | -1.0643 | 1.98 | -0.7183 |
35 | -10.57 | -1.1737 | -10.31 | -0.9075 |
36 | -1.20 | -1.2027 | -0.58 | -0.5828 |
37 | -4.50 | -1.6027 | -3.85 | -0.9524 |
38 | -26.21 | -3.7134 | -25.57 | -3.0673 |
39 | -27.32 | -3.2204 | -26.48 | -2.3759 |
40 | -28.95 | -3.5451 | -28.07 | -2.6744 |
41 | -15.19 | -2.0860 | -14.95 | -1.8536 |
42 | -10.02 | -3.6249 | -8.10 | -1.6979 |
43 | -3.50 | -1.2041 | -2.53 | -0.2315 |
MD | -1.71 | -1.14 | ||
MAD | 1.71 | 1.14 | ||
RMSD | 2.23 | 1.72 |