Density functional: BLYP
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 | -1.18 | -0.40 | 0.17 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -3.59 | -2.71 | -0.78 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -1.10 | -0.21 | 0.30 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -2.32 | -1.24 | 0.17 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.28 | -0.77 | 0.12 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.36 | -0.40 | -0.03 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -2.18 | -1.19 | 0.15 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.83 | -0.88 | 0.10 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -2.76 | -1.07 | 0.32 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.59 | -0.70 | 0.10 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.38 | -0.56 | 0.17 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.65 | -0.73 | 0.42 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.65 | 0.31 | 0.17 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.65 | -0.87 | 0.33 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.49 | 0.43 | 0.27 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.75 | 0.05 | 0.22 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -1.22 | -0.18 | 0.33 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.83 | -0.04 | 0.20 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -1.42 | -0.36 | 0.12 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.56 | 0.53 | 1.05 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.79 | 0.16 | 0.49 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.21 | 0.34 | 0.76 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.73 | 0.33 | 0.91 |
MD | -1.54 | -0.44 | 0.26 | |||||||
MAD | 1.54 | 0.63 | 0.33 | |||||||
RMSD | 1.74 | 0.84 | 0.43 |