Density functional: B97-1
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 | -0.46 | 0.29 | 0.82 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 1.26 | 2.10 | 4.67 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.28 | 0.50 | 1.06 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.04 | 0.94 | 2.74 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.14 | 0.19 | 1.00 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -0.70 | 0.19 | 0.51 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.25 | 0.65 | 2.33 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -0.80 | 0.05 | 1.15 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -0.83 | 0.66 | 2.36 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -0.76 | 0.03 | 0.90 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.59 | 0.12 | 0.93 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.53 | 0.27 | 1.65 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.33 | 0.60 | 0.30 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.36 | 0.36 | 1.77 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.30 | 0.58 | 0.29 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.29 | 0.46 | 0.56 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.32 | 0.74 | 1.06 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.27 | 0.46 | 0.64 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.22 | 0.81 | 1.17 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.44 | 0.62 | 1.00 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.28 | 0.61 | 0.84 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -0.73 | 0.79 | 0.99 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.13 | 0.90 | 1.18 |
MD | -0.47 | 0.56 | 1.30 | |||||||
MAD | 0.58 | 0.56 | 1.30 | |||||||
RMSD | 0.73 | 0.70 | 1.61 |