Density functional: TPSS
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 | -1.02 | -0.19 | 0.31 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 2.60 | 3.48 | 4.95 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.72 | 0.23 | 0.68 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | 0.47 | 1.57 | 2.71 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -3.01 | -0.32 | 0.56 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.33 | -0.31 | 0.07 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | 0.06 | 1.03 | 2.12 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.28 | -0.30 | 0.52 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -0.69 | 1.03 | 2.21 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.28 | -0.34 | 0.35 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -0.99 | -0.12 | 0.51 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.71 | 0.25 | 1.18 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.78 | 0.23 | 0.09 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.35 | 0.44 | 1.40 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.92 | 0.09 | -0.09 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.84 | 0.06 | 0.19 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.02 | 1.06 | 1.50 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.74 | 0.04 | 0.31 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | 0.30 | 1.41 | 1.81 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.58 | 0.54 | 1.01 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.71 | 0.33 | 0.60 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.08 | 0.61 | 0.94 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.20 | 1.05 | 1.50 |
MD | -0.64 | 0.52 | 1.11 | |||||||
MAD | 0.94 | 0.65 | 1.11 | |||||||
RMSD | 1.16 | 0.99 | 1.56 |