Density functional: APFD
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. | APFD | ||||
---|---|---|---|---|---|---|---|---|
1 | 01 | 01a | -1 | 2 | 3.133 | 0.00 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | 0.50 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | 2.73 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | 1.26 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | 1.43 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | 1.54 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | 1.24 |
8 | 08 | 08a | -1 | 2 | 0.527 | 0.00 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | 0.08 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | 0.19 |
11 | 11 | 11a | -1 | 2 | 2.654 | 0.94 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | 0.63 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | 2.05 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | 1.33 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | 2.39 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | 0.31 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | 0.76 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | 0.28 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | 0.68 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | 0.53 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | 0.89 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | 0.70 |
MD | 0.93 | |||||||
MAD | 0.93 | |||||||
RMSD | 1.19 |