Density functional: B1P86
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 | -0.83 | -0.06 | -0.18 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -0.36 | 0.24 | 0.07 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -0.07 | 1.89 | 1.66 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -1.16 | 1.01 | 0.77 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -1.92 | 0.94 | 0.86 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -2.16 | 1.24 | 1.22 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -2.87 | 0.85 | 0.76 |
8 | 08 | 08a | -1 | 2 | 0.527 | -0.99 | -0.10 | -0.24 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -1.93 | -0.07 | -0.31 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -1.99 | -0.01 | -0.03 |
11 | 11 | 11a | -1 | 2 | 2.654 | -5.48 | -0.06 | 0.74 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -5.83 | -0.24 | 0.19 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -7.80 | 0.33 | 0.33 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -7.87 | -0.26 | 0.81 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -11.02 | -0.01 | 0.31 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -0.79 | 0.14 | 0.10 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -1.62 | 0.43 | 0.13 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -1.90 | 0.17 | 0.01 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -1.99 | 0.27 | 0.32 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.20 | 0.01 | 0.25 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -4.33 | 0.02 | 0.23 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -3.70 | 0.04 | -0.12 |
MD | -3.17 | 0.31 | 0.36 | |||||||
MAD | 3.17 | 0.38 | 0.44 | |||||||
RMSD | 4.21 | 0.62 | 0.60 |