Density functional: HISS
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 | -0.21 | 0.28 | 0.13 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | 0.29 | 0.67 | 0.50 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | 1.47 | 2.59 | 2.45 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | 0.18 | 1.49 | 1.30 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -0.42 | 1.43 | 1.31 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -0.91 | 1.27 | 1.19 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -1.44 | 0.92 | 0.84 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.46 | 0.06 | -0.04 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -0.92 | 0.13 | 0.04 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.13 | 0.16 | 0.09 |
11 | 11 | 11a | -1 | 2 | 2.654 | -3.96 | -0.56 | 0.21 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -4.20 | -0.83 | -0.24 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -5.64 | -0.68 | -0.39 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -6.00 | -1.24 | -0.17 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -8.22 | -1.47 | -0.85 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.12 | 0.46 | 0.43 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -0.61 | 0.64 | 0.41 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.94 | 0.38 | 0.21 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.70 | 0.74 | 0.77 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.94 | 0.22 | 0.33 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -2.77 | 0.07 | 0.17 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -2.21 | 0.18 | 0.07 |
MD | -1.86 | 0.31 | 0.40 | |||||||
MAD | 2.03 | 0.75 | 0.55 | |||||||
RMSD | 2.97 | 0.97 | 0.80 |