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.
OPBE | OPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 316.49 | 1.5894 | 316.49 | 1.5894 |
2 | 128.99 | 5.6905 | 128.99 | 5.6905 |
3 | 206.75 | -8.1461 | 206.75 | -8.1461 |
4 | 196.96 | 6.5562 | 196.96 | 6.5562 |
5 | 265.64 | 6.0393 | 265.64 | 6.0393 |
6 | 342.05 | 6.7542 | 342.05 | 6.7542 |
7 | 312.49 | -1.3137 | 312.49 | -1.3137 |
8 | 400.10 | -1.6013 | 400.10 | -1.6013 |
9 | 119.37 | 0.8657 | 119.37 | 0.8657 |
10 | 170.81 | -5.4899 | 170.81 | -5.4899 |
11 | 141.92 | 3.9155 | 141.92 | 3.9155 |
12 | 191.00 | 3.0048 | 191.00 | 3.0048 |
13 | 245.10 | 3.2026 | 245.10 | 3.2026 |
14 | 237.20 | -1.8033 | 237.20 | -1.8033 |
15 | 297.43 | -1.6672 | 297.43 | -1.6672 |
16 | 286.37 | -9.9659 | 286.24 | -10.1026 |
17 | 233.45 | -2.2424 | 233.23 | -2.4582 |
18 | 299.13 | -1.7892 | 299.13 | -1.7893 |
19 | 289.49 | -3.1599 | 289.45 | -3.2010 |
20 | 369.76 | -1.5555 | 369.75 | -1.5588 |
21 | 245.31 | -10.0732 | 245.72 | -9.6637 |
22 | 238.69 | 4.5869 | 238.69 | 4.5867 |
23 | 231.25 | 4.8860 | 231.25 | 4.8818 |
24 | 222.87 | -4.9520 | 222.86 | -4.9649 |
25 | 236.98 | -2.3213 | 236.98 | -2.3227 |
26 | 292.54 | -1.9168 | 292.54 | -1.9206 |
27 | 257.94 | -6.6485 | 257.86 | -6.7228 |
28 | 237.01 | -6.6985 | 236.87 | -6.8421 |
29 | 315.22 | -7.7702 | 315.22 | -7.7698 |
30 | 351.62 | -7.7451 | 351.62 | -7.7453 |
31 | 280.25 | 2.5216 | 280.25 | 2.5244 |
32 | 245.00 | 2.1432 | 245.00 | 2.1436 |
33 | 218.09 | 2.3575 | 218.11 | 2.3705 |
34 | 255.74 | -9.3414 | 255.78 | -9.3014 |
35 | 282.72 | -8.9825 | 282.73 | -8.9658 |
36 | 256.84 | -4.3116 | 256.85 | -4.3079 |
MD | -1.54 | -1.54 | ||
MAD | 4.54 | 4.55 | ||
RMSD | 5.31 | 5.30 |