Density functional: PW91P86
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | 01 | 01a | -1 | 2 | 3.133 | 0.76 | 1.11 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | 1.40 | 1.69 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | 2.04 | 3.01 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | 0.96 | 1.99 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | 0.29 | 1.57 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | 0.71 | 2.15 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | 0.09 | 1.68 |
8 | 08 | 08a | -1 | 2 | 0.527 | 0.05 | 0.32 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -0.21 | 0.66 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -0.52 | 0.25 |
11 | 11 | 11a | -1 | 2 | 2.654 | -2.75 | -0.73 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -3.04 | -0.82 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -4.22 | -1.00 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -4.35 | -1.40 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -6.61 | -2.13 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | 0.24 | 0.62 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | 0.04 | 0.86 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -0.37 | 0.43 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -0.65 | 0.45 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -1.37 | -0.08 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -2.02 | -0.30 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -1.29 | 0.28 |
MD | -0.95 | 0.48 | |||||||
MAD | 1.54 | 1.07 | |||||||
RMSD | 2.28 | 1.31 |