Density functional: mPWLYP
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) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 2p | 1a | -1 | 1 | 4.87 | 6.80 | 1.09 | 1.25 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.82 | 1.17 | 1.05 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.83 | 0.70 | 0.88 |
4 | 2p | 1g | -1 | 1 | 2.22 | 3.04 | 0.52 | 0.75 |
5 | 2p | 1p | -1 | 1 | 2.02 | 4.38 | 0.82 | 0.57 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.28 | 0.06 | 0.35 |
7 | 2p | 5z | -1 | 1 | 0.57 | 9.20 | 0.38 | 0.33 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.69 | -0.25 | -0.32 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.31 | 1.55 | 1.90 |
10 | 2p | aa | -1 | 1 | 3.96 | 4.08 | 0.94 | 1.44 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.08 | 0.62 | 0.90 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.27 | 1.33 | 1.32 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.66 | -0.87 | -0.55 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.46 | 0.68 | 1.00 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.17 | -0.14 | -0.13 |
16 | 2p | 3a | -1 | 1 | 6.84 | -1.03 | -0.11 | -0.14 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.91 | -0.38 | -0.43 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.20 | 0.35 | 0.45 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.98 | 0.08 | 0.23 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.90 | -0.68 | -0.64 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.24 | 0.68 | 0.62 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.65 | 0.21 | 0.42 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.33 | -0.15 | -0.05 |
MD | 1.84 | 0.37 | 0.49 | |||||
MAD | 2.41 | 0.60 | 0.68 | |||||
RMSD | 3.45 | 0.73 | 0.83 |