Density functional: M052X
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 | 2.49 | 0.67 |
2 | 2p | 1b | -1 | 1 | 2.97 | 2.96 | 1.07 |
3 | 2p | 1c | -1 | 1 | 8.90 | 2.32 | 0.71 |
4 | 2p | 1g | -1 | 1 | 2.22 | 0.66 | -0.21 |
5 | 2p | 1p | -1 | 1 | 2.02 | 1.44 | 0.12 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.53 | -0.54 |
7 | 2p | 5z | -1 | 1 | 0.57 | 1.56 | -1.18 |
8 | 2p | 6p | -1 | 1 | 3.32 | 0.29 | 0.35 |
9 | 2p | 7a | -1 | 1 | 7.26 | 1.01 | 0.57 |
10 | 2p | aa | -1 | 1 | 3.96 | 0.89 | 0.06 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.86 | 0.79 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.90 | 0.78 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.05 | -0.32 |
14 | 2p | 9a | -1 | 1 | 5.15 | 0.30 | -0.11 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.36 | 0.13 |
16 | 2p | 3a | -1 | 1 | 6.84 | 0.56 | 0.74 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.18 | 0.03 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.41 | -0.03 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.55 | -0.07 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.60 | -0.10 |
21 | 2p | 1m | -1 | 1 | 5.60 | 1.32 | 1.51 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.25 | 0.50 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.29 | 0.36 |
MD | 0.73 | 0.25 | |||||
MAD | 0.90 | 0.48 | |||||
RMSD | 1.19 | 0.62 |