Density functional: ωB97X-D3
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | D3(0) | ||||
---|---|---|---|---|---|---|---|---|
1 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -0.15 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -0.72 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | 0.05 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.64 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -0.40 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.20 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.51 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -0.39 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -0.31 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -0.34 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.22 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.24 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.23 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.27 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.05 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | 0.05 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.08 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.18 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.13 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | 0.17 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | 0.18 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | 0.10 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | 0.00 |
MD | -0.20 | |||||||
MAD | 0.24 | |||||||
RMSD | 0.30 |