Density functional: mPW1LYP
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 | 1a | 1b | -1 | 1 | 4.30 | 1.86 | 0.57 |
2 | 2a | 2b | -1 | 1 | 6.56 | 2.06 | 1.72 |
3 | 3a | 3b | -1 | 1 | -5.44 | -1.86 | -2.11 |
4 | 3a | 3c | -1 | 1 | 5.25 | 1.92 | 0.76 |
5 | 3a | 3d | -1 | 1 | 13.03 | -0.44 | -0.68 |
6 | 4a | 4b | -1 | 1 | 0.93 | -1.23 | -1.58 |
7 | 5a | 5b | -1 | 1 | 0.74 | -1.45 | -1.84 |
8 | 5a | 5c | -1 | 1 | 1.45 | -0.50 | -1.21 |
9 | 6a | 6b | -1 | 1 | -0.17 | -0.65 | -1.16 |
10 | 6a | 6c | -1 | 1 | -0.87 | -0.67 | -1.22 |
11 | 6a | 6d | -1 | 1 | 2.85 | -0.03 | -0.06 |
i12 | 7a | 7b | -1 | 1 | 2.15 | 0.15 | 0.14 |
13 | 8a | 8b | -1 | 1 | 0.55 | 0.02 | -0.04 |
14 | 9a | 9b | -1 | 1 | 0.95 | 1.00 | 1.11 |
15 | 10a | 10b | -1 | 1 | -0.45 | -1.24 | -1.48 |
MD | -0.07 | -0.47 | |||||
MAD | 1.01 | 1.05 | |||||
RMSD | 1.22 | 1.22 |