Density functional: TPSSh
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 | -0.73 | 0.03 | -0.05 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -0.20 | 0.41 | 0.27 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -0.60 | 1.31 | 1.24 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -1.65 | 0.48 | 0.34 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -2.52 | 0.30 | 0.23 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.45 | 0.89 | 0.86 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.24 | 0.40 | 0.31 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.64 | 0.21 | 0.10 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -1.70 | 0.08 | -0.07 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.88 | 0.06 | -0.00 |
11 | 11 | 11a | -1 | 2 | 2.654 | -5.51 | -0.24 | 0.33 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -5.99 | -0.58 | -0.21 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -8.31 | -0.41 | -0.48 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -8.06 | -0.66 | 0.13 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -11.85 | -1.15 | -0.91 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.59 | 0.32 | 0.27 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.48 | 0.52 | 0.27 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.76 | 0.27 | 0.10 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.05 | 0.20 | 0.25 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.11 | 0.06 | 0.14 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.27 | -0.01 | 0.05 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.98 | -0.33 | -0.54 |
MD | -3.30 | 0.10 | 0.12 | |||||||
MAD | 3.30 | 0.40 | 0.33 | |||||||
RMSD | 4.41 | 0.53 | 0.45 |