Density functional: LC-ωhPBE
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. | without | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|---|
1 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -1.02 | -0.28 | 0.23 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -0.71 | 0.14 | 1.60 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.87 | -0.02 | 0.44 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -1.41 | -0.40 | 0.75 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.70 | -0.39 | 0.55 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.14 | -0.23 | 0.12 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -1.30 | -0.37 | 0.70 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.46 | -0.57 | 0.25 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -1.58 | -0.00 | 1.14 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.37 | -0.52 | 0.17 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.15 | -0.38 | 0.27 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.27 | -0.41 | 0.56 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -1.11 | -0.20 | -0.43 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.01 | -0.27 | 0.71 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.86 | -0.00 | -0.22 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.87 | -0.13 | -0.01 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.87 | 0.13 | 0.42 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.91 | -0.15 | -0.01 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.99 | 0.01 | 0.29 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.45 | 0.58 | 0.89 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.90 | -0.01 | 0.21 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.18 | 0.27 | 0.51 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.33 | 0.60 | 0.92 |
MD | -1.15 | -0.11 | 0.44 | |||||||
MAD | 1.15 | 0.26 | 0.50 | |||||||
RMSD | 1.22 | 0.32 | 0.62 |