Density functional: PBEhPBE
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 | -0.52 | 0.18 | 0.98 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 4.72 | 5.49 | 7.97 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.20 | 0.56 | 1.38 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | 1.57 | 2.51 | 4.47 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.13 | 0.07 | 1.69 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.86 | 0.00 | 0.56 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | 1.14 | 2.01 | 3.83 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -0.47 | 0.37 | 1.70 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | 0.40 | 1.87 | 3.82 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -0.69 | 0.10 | 1.21 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.49 | 0.22 | 1.27 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.03 | 0.78 | 2.37 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | 0.03 | 0.89 | 0.57 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | 0.41 | 1.09 | 2.70 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.26 | 0.55 | 0.26 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.36 | 0.34 | 0.50 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | 0.61 | 1.57 | 1.88 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.15 | 0.54 | 0.75 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | 1.14 | 2.08 | 2.43 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.32 | 0.66 | 1.00 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.16 | 0.67 | 0.93 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -0.43 | 0.95 | 1.21 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -0.57 | 1.27 | 1.61 |
MD | 0.10 | 1.08 | 1.96 | |||||||
MAD | 0.77 | 1.08 | 1.96 | |||||||
RMSD | 1.24 | 1.59 | 2.59 |