Density functional: M06
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 | 2p | 1a | -1 | 1 | 4.87 | 0.68 | -1.72 |
2 | 2p | 1b | -1 | 1 | 2.97 | 1.67 | -0.84 |
3 | 2p | 1c | -1 | 1 | 8.90 | 1.22 | -0.83 |
4 | 2p | 1g | -1 | 1 | 2.22 | -0.23 | -1.30 |
5 | 2p | 1p | -1 | 1 | 2.02 | 0.91 | -0.71 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.77 | -0.78 |
7 | 2p | 5z | -1 | 1 | 0.57 | -1.32 | -5.06 |
8 | 2p | 6p | -1 | 1 | 3.32 | 0.36 | 0.46 |
9 | 2p | 7a | -1 | 1 | 7.26 | 0.62 | 0.02 |
10 | 2p | aa | -1 | 1 | 3.96 | 0.09 | -0.90 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.72 | 0.66 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.90 | 0.83 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.43 | -0.69 |
14 | 2p | 9a | -1 | 1 | 5.15 | -0.54 | -1.10 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.18 | -0.09 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.02 | 0.23 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.16 | 0.09 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.18 | 0.22 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.13 | 0.45 |
20 | 2p | 0b | -1 | 1 | 6.70 | -0.43 | -1.30 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.05 | 0.31 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.48 | 0.45 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.06 | 0.00 |
MD | 0.12 | -0.50 | |||||
MAD | 0.53 | 0.83 | |||||
RMSD | 0.68 | 1.30 |