Density functional: M062X
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 | 1.51 | 0.59 |
2 | 2p | 1b | -1 | 1 | 2.97 | 1.93 | 0.93 |
3 | 2p | 1c | -1 | 1 | 8.90 | 1.54 | 0.67 |
4 | 2p | 1g | -1 | 1 | 2.22 | 0.30 | -0.24 |
5 | 2p | 1p | -1 | 1 | 2.02 | 0.93 | 0.09 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.54 | -0.54 |
7 | 2p | 5z | -1 | 1 | 0.57 | -0.25 | -1.63 |
8 | 2p | 6p | -1 | 1 | 3.32 | 0.18 | 0.22 |
9 | 2p | 7a | -1 | 1 | 7.26 | 0.89 | 0.64 |
10 | 2p | aa | -1 | 1 | 3.96 | -0.09 | -0.59 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.36 | 0.26 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.89 | 0.77 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.55 | -0.78 |
14 | 2p | 9a | -1 | 1 | 5.15 | -0.07 | -0.28 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.47 | 0.32 |
16 | 2p | 3a | -1 | 1 | 6.84 | 0.57 | 0.67 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.17 | 0.01 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.46 | -0.16 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.37 | -0.06 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.19 | -0.19 |
21 | 2p | 1m | -1 | 1 | 5.60 | 1.11 | 1.19 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.20 | 0.24 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.39 | 0.45 |
MD | 0.37 | 0.11 | |||||
MAD | 0.61 | 0.50 | |||||
RMSD | 0.78 | 0.63 |