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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
oPBE | oPBE-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -48.49 | 16.5929 | -48.46 | 16.6219 |
2 | -26.14 | 0.4997 | -26.09 | 0.5527 |
3 | -92.61 | 11.2990 | -92.61 | 11.3000 |
4 | -46.86 | 5.8839 | -46.91 | 5.8319 |
5 | -34.14 | -1.4937 | -34.10 | -1.4527 |
6 | -23.69 | 3.0378 | -23.86 | 2.8678 |
7 | -20.76 | -0.6521 | -21.18 | -1.0741 |
8 | -40.41 | -4.1705 | -40.57 | -4.3265 |
9 | -3.66 | -7.6293 | -3.68 | -7.6453 |
10 | -25.88 | -6.3717 | -25.92 | -6.4067 |
11 | -40.94 | -0.9054 | -41.24 | -1.2114 |
12 | -23.98 | 2.1364 | -25.74 | 0.3824 |
13 | -15.00 | 0.0494 | -15.03 | 0.0224 |
14 | -2.64 | 0.3593 | -2.64 | 0.3603 |
15 | -14.70 | 1.4046 | -14.71 | 1.3936 |
16 | -1.37 | 1.8296 | -1.42 | 1.7776 |
17 | -13.33 | -0.4250 | -13.28 | -0.3840 |
18 | -10.60 | -1.0985 | -10.57 | -1.0665 |
19 | -4.01 | 2.1889 | -4.06 | 2.1379 |
20 | -18.39 | -1.8856 | -17.92 | -1.4166 |
21 | -32.01 | -0.4061 | -32.01 | -0.4071 |
22 | 0.86 | -4.7401 | 0.91 | -4.6891 |
23 | -23.59 | -3.4926 | -23.21 | -3.1076 |
24 | 0.51 | 2.9105 | 0.51 | 2.9115 |
25 | -14.65 | -0.8451 | -14.53 | -0.7301 |
26 | -3.15 | -2.5512 | -3.15 | -2.5512 |
27 | -10.17 | 4.2273 | -10.21 | 4.1943 |
28 | -5.11 | 5.6879 | -5.57 | 5.2269 |
29 | -7.79 | -0.7872 | -7.35 | -0.3502 |
30 | -2.73 | 0.5734 | -2.72 | 0.5824 |
MD | 0.71 | 0.64 | ||
MAD | 3.20 | 3.10 | ||
RMSD | 4.79 | 4.74 | ||
max | 16.59 | 16.62 | ||
min | -7.63 | -7.65 |