Density functional: BP86
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 | -1.08 | -0.04 | -0.23 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -0.47 | 0.37 | 0.12 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -1.32 | 1.44 | 1.05 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -2.23 | 0.78 | 0.33 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -3.23 | 0.59 | 0.24 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.82 | 1.69 | 1.35 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -3.73 | 1.20 | 0.75 |
8 | 08 | 08a | -1 | 2 | 0.527 | -1.29 | -0.17 | -0.37 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -2.45 | 0.18 | -0.37 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.48 | 0.14 | -0.12 |
11 | 11 | 11a | -1 | 2 | 2.654 | -6.23 | 0.85 | 1.30 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -6.78 | 0.68 | 0.72 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -9.46 | 1.34 | 0.64 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -8.86 | 1.18 | 1.73 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -13.15 | 1.57 | 0.99 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.08 | 0.16 | 0.01 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -2.06 | 0.66 | 0.17 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -2.38 | 0.35 | -0.03 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.87 | 0.28 | 0.10 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.92 | 0.28 | 0.18 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -5.20 | 0.46 | 0.25 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -4.59 | 0.37 | -0.25 |
MD | -3.99 | 0.65 | 0.39 | |||||||
MAD | 3.99 | 0.67 | 0.51 | |||||||
RMSD | 5.06 | 0.84 | 0.70 |