Density functional: revPBE
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 | -1.45 | -0.03 | -0.17 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -1.13 | 0.01 | -0.16 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -4.43 | -0.95 | -0.89 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -4.70 | -1.02 | -1.13 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -5.83 | -1.41 | -1.34 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -5.24 | -0.13 | 0.04 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -6.18 | -0.68 | -0.56 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.98 | 0.09 | 0.11 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -2.57 | 0.47 | 0.12 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.67 | 0.14 | 0.07 |
11 | 11 | 11a | -1 | 2 | 2.654 | -7.24 | -0.05 | 0.75 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -8.03 | -0.25 | 0.30 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -11.32 | -0.09 | 0.15 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -10.60 | -0.22 | 0.80 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -16.28 | -0.71 | -0.17 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.06 | 0.31 | 0.26 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -2.36 | 0.64 | 0.46 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -2.59 | 0.37 | 0.24 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -3.44 | 0.44 | 0.27 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -4.38 | 0.20 | 0.23 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -5.98 | 0.26 | 0.34 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -6.02 | -0.59 | -0.81 |
MD | -5.20 | -0.15 | -0.05 | |||||||
MAD | 5.20 | 0.41 | 0.43 | |||||||
RMSD | 6.39 | 0.55 | 0.56 |