Density functional: SOGGA11X
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 | -1.05 | 0.52 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | -0.57 | 2.93 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.96 | 0.66 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -1.32 | 1.74 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.93 | 0.97 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.32 | 0.17 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -1.32 | 1.53 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.41 | 0.87 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -1.81 | 1.82 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.33 | 0.65 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.17 | 0.64 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -1.18 | 1.31 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.88 | -0.13 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -1.00 | 1.41 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.75 | -0.06 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.80 | 0.21 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.85 | 0.75 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.89 | 0.18 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -1.02 | 0.58 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.68 | 0.98 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.69 | 0.63 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.19 | 0.82 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.65 | 1.04 |
MD | -1.16 | 0.88 | |||||||
MAD | 1.16 | 0.90 | |||||||
RMSD | 1.26 | 1.11 |