Density functional: B3PW91
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 | -1.27 | -0.24 | -0.34 | ||
2 | 02 | 02a | -1 | 2 | 4.989 | -0.82 | 0.01 | -0.16 | ||
3 | 03 | 03a | -1 | 2 | 18.753 | -1.50 | 1.20 | 1.08 | ||
4 | 04 | 04a | -1 | 2 | 16.062 | -2.45 | 0.51 | 0.28 | ||
5 | 05 | 05a | -1 | 2 | 20.641 | -3.32 | 0.44 | 0.31 | ||
6 | 06 | 06a | 06b | -1 | 1 | 1 | 16.934 | -3.40 | 1.03 | 0.93 |
7 | 07 | 07a | 07b | -1 | 1 | 1 | 16.66 | -4.23 | 0.60 | 0.41 |
8 | 08 | 08a | -1 | 2 | 0.527 | -1.14 | -0.04 | -0.18 | ||
9 | 09 | 09a | -1 | 2 | 1.472 | -2.43 | 0.10 | -0.23 | ||
10 | 10 | 10a | 10b | -1 | 1 | 1 | 1.448 | -2.46 | 0.10 | -0.05 |
11 | 11 | 11a | -1 | 2 | 2.654 | -6.55 | 0.38 | 0.95 | ||
12 | 12 | 12a | -1 | 2 | 4.255 | -7.06 | 0.22 | 0.52 | ||
13 | 13 | 13a | -1 | 2 | 9.805 | -9.61 | 0.97 | 0.64 | ||
14 | 14 | 14a | 14b | -1 | 1 | 1 | 4.524 | -9.42 | 0.40 | 1.17 |
15 | 15 | 15a | 15b | -1 | 1 | 1 | 11.73 | -13.57 | 0.82 | 0.80 |
16 | 16 | 16a | 16b | -1 | 1 | 1 | 1.496 | -1.02 | 0.20 | 0.10 |
17 | 17 | 17a | 17b | -1 | 1 | 1 | 3.275 | -2.11 | 0.57 | 0.23 |
18 | 18 | 18a | 18b | -1 | 1 | 1 | 2.312 | -2.37 | 0.32 | 0.06 |
19 | 19 | 19a | 19b | -1 | 1 | 1 | 4.541 | -2.67 | 0.43 | 0.42 |
20 | 20 | 20a | 20b | -1 | 1 | 1 | 2.717 | -3.88 | 0.27 | 0.26 |
21 | 21 | 21a | 21b | -1 | 1 | 1 | 5.627 | -5.24 | 0.34 | 0.30 |
22 | 22 | 22a | 22b | -1 | 1 | 1 | 7.097 | -4.79 | 0.08 | -0.33 |
MD | -4.15 | 0.40 | 0.33 | |||||||
MAD | 4.15 | 0.42 | 0.44 | |||||||
RMSD | 5.25 | 0.53 | 0.55 |