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.
revPBE | revPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.94 | -8.8653 | 7.32 | -2.4946 |
2 | 2.94 | -6.7234 | 7.71 | -1.9525 |
3 | 1.67 | -9.7041 | 8.47 | -2.9003 |
4 | 1.75 | -7.2943 | 6.93 | -2.1144 |
5 | 3.80 | -4.9067 | 7.26 | -1.4468 |
6 | 4.71 | -6.2014 | 9.08 | -1.8296 |
7 | 2.88 | -10.1671 | 10.22 | -2.8283 |
8 | 3.84 | -8.0486 | 9.56 | -2.3312 |
9 | 2.38 | -11.1456 | 10.25 | -3.2781 |
10 | 0.56 | -10.8728 | 8.42 | -3.0145 |
11 | -0.70 | -13.6690 | 8.86 | -4.1081 |
12 | 0.05 | -12.7164 | 9.35 | -3.4214 |
13 | 2.59 | -8.6387 | 8.74 | -2.4897 |
14 | 1.08 | -9.0839 | 7.57 | -2.5898 |
15 | -4.38 | -19.4268 | 9.30 | -5.7544 |
16 | 0.70 | -1.6755 | 0.61 | -1.7694 |
17 | 5.75 | -4.9155 | 8.08 | -2.5923 |
18 | 2.51 | -3.8432 | 3.90 | -2.4548 |
19 | 7.36 | -7.5160 | 11.50 | -3.3836 |
20 | 2.23 | -8.4179 | 6.82 | -3.8275 |
21 | 4.08 | -6.0332 | 6.97 | -3.1449 |
22 | 1.38 | -7.7529 | 5.69 | -3.4396 |
23 | 3.84 | -6.6384 | 7.31 | -3.1708 |
24 | 3.76 | -6.0564 | 6.68 | -3.1447 |
25 | 5.51 | -13.7930 | 13.04 | -6.2602 |
26 | -5.04 | -14.7126 | 3.56 | -6.1141 |
27 | 3.45 | -11.7359 | 9.83 | -5.3650 |
28 | 12.90 | -13.1496 | 19.87 | -6.1800 |
29 | 9.22 | -14.2297 | 17.24 | -6.2110 |
30 | 10.33 | -17.6276 | 20.75 | -7.2085 |
31 | 10.57 | -14.8368 | 19.96 | -5.4506 |
32 | 13.86 | -13.7000 | 18.75 | -8.8060 |
33 | 17.90 | -21.6649 | 28.35 | -11.2085 |
34 | 9.32 | -23.1045 | 20.70 | -11.7241 |
35 | 22.09 | -29.3545 | 38.22 | -13.2220 |
36 | 24.25 | -22.8129 | 32.11 | -14.9455 |
MD | -11.42 | -4.78 | ||
MAD | 11.42 | 4.78 | ||
RMSD | 12.91 | 5.83 |