Density functional: M11L
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 | 0.03 | -2.75 |
2 | 2p | 1b | -1 | 1 | 2.97 | 0.70 | -1.78 |
3 | 2p | 1c | -1 | 1 | 8.90 | 0.25 | -1.50 |
4 | 2p | 1g | -1 | 1 | 2.22 | -0.51 | -1.80 |
5 | 2p | 1p | -1 | 1 | 2.02 | 0.74 | -0.92 |
6 | 2p | 2a | -1 | 1 | 3.14 | -1.62 | -1.84 |
7 | 2p | 5z | -1 | 1 | 0.57 | -0.66 | -4.66 |
8 | 2p | 6p | -1 | 1 | 3.32 | -1.26 | -0.98 |
9 | 2p | 7a | -1 | 1 | 7.26 | 0.06 | -0.96 |
10 | 2p | aa | -1 | 1 | 3.96 | 0.27 | -1.72 |
11 | 2p | 1e | -1 | 1 | 11.13 | -0.36 | -0.81 |
12 | 2p | 0a | -1 | 1 | 4.82 | -0.24 | -0.21 |
13 | 2p | 1f | -1 | 1 | 14.41 | -1.67 | -1.70 |
14 | 2p | 9a | -1 | 1 | 5.15 | -1.27 | -2.35 |
15 | 2p | 4b | -1 | 1 | 5.48 | -0.48 | -0.50 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.71 | -0.14 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.07 | -0.80 |
18 | 2p | 8d | -1 | 1 | 6.43 | -1.09 | -0.95 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.50 | -1.08 |
20 | 2p | 0b | -1 | 1 | 6.70 | -1.22 | -1.80 |
21 | 2p | 1m | -1 | 1 | 5.60 | -0.78 | -0.68 |
22 | 2p | 2h | -1 | 1 | 10.42 | -2.49 | -1.70 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.47 | -0.33 |
MD | -0.67 | -1.39 | |||||
MAD | 0.85 | 1.39 | |||||
RMSD | 1.03 | 1.69 |