Density functional: PW91
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 1 | 1a | 1b | -1 | 1 | 1 | 1.43 | -0.33 | 0.32 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 5.18 | 6.16 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.01 | 0.70 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | 1.86 | 2.92 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -1.90 | 0.05 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.68 | 0.08 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | 1.38 | 2.32 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -0.31 | 0.57 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | 0.63 | 2.09 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -0.52 | 0.32 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.32 | 0.45 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | 0.16 | 1.09 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | 0.26 | 0.74 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | 0.58 | 1.37 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.04 | 0.43 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.16 | 0.40 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | 0.85 | 1.57 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | 0.05 | 0.60 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | 1.39 | 2.11 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.03 | 0.74 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | 0.03 | 0.71 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -0.17 | 0.86 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -0.22 | 1.16 |
MD | 0.33 | 1.21 | |||||||
MAD | 0.74 | 1.21 | |||||||
RMSD | 1.33 | 1.77 |