Density functional: M05
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 | 3.70 | 0.15 |
2 | 2p | 1b | -1 | 1 | 2.97 | 3.81 | 0.32 |
3 | 2p | 1c | -1 | 1 | 8.90 | 2.50 | -0.23 |
4 | 2p | 1g | -1 | 1 | 2.22 | 1.07 | -0.55 |
5 | 2p | 1p | -1 | 1 | 2.02 | 2.76 | 0.45 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.24 | -0.37 |
7 | 2p | 5z | -1 | 1 | 0.57 | 3.96 | -1.35 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.78 | -0.56 |
9 | 2p | 7a | -1 | 1 | 7.26 | 1.71 | 0.66 |
10 | 2p | aa | -1 | 1 | 3.96 | 2.24 | 0.28 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.64 | 0.35 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.11 | 1.03 |
13 | 2p | 1f | -1 | 1 | 14.41 | -1.34 | -1.60 |
14 | 2p | 9a | -1 | 1 | 5.15 | 0.84 | -0.22 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.01 | -0.24 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.78 | -0.27 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.03 | -0.68 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.30 | 0.14 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.12 | -0.40 |
20 | 2p | 0b | -1 | 1 | 6.70 | -0.01 | -1.08 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.12 | 0.42 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.02 | 0.21 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.62 | -0.49 |
MD | 0.75 | -0.18 | |||||
MAD | 1.38 | 0.52 | |||||
RMSD | 1.82 | 0.65 |