Density functional: TPSS1KCIS
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 | -0.96 | 0.02 | 0.90 |
2 | 2 | 2a | 2b | -1 | 1 | 1 | 8.02 | 1.37 | 2.46 | 7.27 |
3 | 3 | 3a | 3b | -1 | 1 | 1 | 0.64 | -0.67 | 0.37 | 1.26 |
4 | 4 | 4a | 4b | -1 | 1 | 1 | 4.26 | -0.22 | 1.08 | 4.32 |
5 | 5 | 5a | 5b | -1 | 1 | 1 | 2.86 | -2.96 | 0.07 | 1.50 |
6 | 6 | 6a | 6b | -1 | 1 | 1 | 1.32 | -1.22 | -0.03 | 0.47 |
7 | 7 | 7a | 7b | -1 | 1 | 1 | 4.29 | -0.49 | 0.70 | 3.70 |
8 | 8 | 8a | 8b | -1 | 1 | 1 | 2.63 | -1.35 | -0.20 | 1.63 |
9 | 9 | 9a | 9b | -1 | 1 | 1 | 4.91 | -1.19 | 0.80 | 3.77 |
10 | 10 | 10a | 10b | -1 | 1 | 1 | 2.21 | -1.29 | -0.22 | 1.18 |
11 | 11 | 11a | 11b | -1 | 1 | 1 | 1.40 | -1.03 | -0.06 | 1.21 |
12 | 12 | 12a | 12b | -1 | 1 | 1 | 2.62 | -0.93 | 0.16 | 2.49 |
13 | 13 | 13a | 13b | -1 | 1 | 1 | 3.98 | -0.83 | 0.39 | 0.06 |
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.10 | -0.62 | 0.32 | 2.79 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 4.34 | -0.82 | 0.32 | -0.01 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.78 | -0.78 | 0.19 | 0.40 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 7.10 | -0.43 | 0.94 | 1.68 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.35 | -0.73 | 0.23 | 0.58 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 5.95 | -0.28 | 1.05 | 1.84 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 8.18 | -0.70 | 0.70 | 1.49 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 4.92 | -0.78 | 0.39 | 0.86 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 8.03 | -1.27 | 0.71 | 1.25 |
23 | 23 | 23a | 23b | -1 | 1 | 1 | 10.97 | -1.58 | 1.04 | 1.80 |
MD | -0.86 | 0.50 | 1.84 | |||||||
MAD | 0.98 | 0.54 | 1.85 | |||||||
RMSD | 1.12 | 0.76 | 2.45 |