Density functional: B98
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 | -0.70 | 0.17 | 0.84 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 0.45 | 1.42 | 5.05 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.50 | 0.40 | 1.09 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.47 | 0.66 | 3.12 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.51 | 0.20 | 1.21 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.91 | 0.13 | 0.51 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.68 | 0.37 | 2.65 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.12 | -0.13 | 1.29 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -1.30 | 0.43 | 2.70 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.03 | -0.11 | 1.00 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.84 | -0.00 | 1.00 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.86 | 0.07 | 1.89 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.61 | 0.46 | 0.15 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.72 | 0.12 | 2.00 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.55 | 0.47 | 0.15 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.52 | 0.35 | 0.48 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.67 | 0.57 | 1.07 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.53 | 0.32 | 0.57 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.60 | 0.59 | 1.14 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.70 | 0.53 | 1.10 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.54 | 0.50 | 0.84 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.04 | 0.73 | 1.07 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.48 | 0.88 | 1.35 |
MD | -0.80 | 0.40 | 1.40 | |||||||
MAD | 0.84 | 0.42 | 1.40 | |||||||
RMSD | 0.95 | 0.52 | 1.77 |