Density functional: OPBE
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 | -2.89 | -0.68 | -0.72 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -2.76 | -0.88 | -1.01 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -7.40 | -1.93 | -1.20 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -7.77 | -2.07 | -1.79 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -9.11 | -2.51 | -1.91 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -8.27 | -0.82 | 0.02 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -9.46 | -1.51 | -0.72 |
8 | 08 | 08a | -1 | 2 | 0.527 | -1.55 | -0.15 | -0.04 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -3.99 | 0.20 | 0.12 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -3.99 | -0.18 | -0.05 |
11 | 11 | 11a | -1 | 2 | 2.654 | -10.23 | -0.52 | 0.79 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -11.29 | -0.64 | 0.53 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -15.86 | -0.46 | 0.63 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -15.00 | -0.87 | 0.90 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -22.85 | -1.43 | 0.38 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.76 | 0.12 | 0.18 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -3.75 | 0.47 | 0.55 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -3.87 | 0.18 | 0.27 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -4.94 | 0.68 | 0.84 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -6.05 | 0.23 | 0.59 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -8.14 | 0.64 | 1.16 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -8.92 | -1.28 | -1.16 |
MD | -7.72 | -0.61 | -0.07 | |||||||
MAD | 7.72 | 0.84 | 0.71 | |||||||
RMSD | 9.23 | 1.07 | 0.87 |