Density functional: τHCTHhyb
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 | 01 | 01a | -1 | 2 | 3.133 | -0.62 | 0.10 | -0.03 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -0.10 | 0.49 | 0.31 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -0.15 | 1.77 | 1.60 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -1.19 | 0.90 | 0.65 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -1.98 | 0.72 | 0.51 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.01 | 1.09 | 0.95 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.74 | 0.63 | 0.44 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.59 | 0.01 | 0.03 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -1.50 | 0.24 | -0.05 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.63 | 0.16 | 0.02 |
11 | 11 | 11a | -1 | 2 | 2.654 | -4.77 | -0.25 | 0.55 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -5.26 | -0.50 | 0.11 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -7.30 | -0.37 | -0.11 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -7.11 | -0.62 | 0.42 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -10.59 | -1.01 | -0.43 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.48 | 0.33 | 0.28 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.20 | 0.55 | 0.37 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.49 | 0.32 | 0.16 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.87 | 0.42 | 0.28 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -2.80 | 0.12 | 0.07 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -3.90 | -0.07 | -0.06 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.45 | -0.03 | -0.39 |
MD | -2.85 | 0.23 | 0.26 | |||||||
MAD | 2.85 | 0.49 | 0.35 | |||||||
RMSD | 3.88 | 0.64 | 0.50 |