Density functional: LC-ωhPBE
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 | 6.10 | 0.87 | 1.25 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.38 | 1.43 | 1.34 |
3 | 2p | 1c | -1 | 1 | 8.90 | 5.17 | 1.40 | 1.72 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.73 | 0.32 | 0.71 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.96 | 0.63 | 0.54 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.24 | -0.04 | 0.31 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.51 | -0.19 | -0.28 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.15 | 0.20 | 0.19 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.91 | 1.21 | 1.68 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.31 | 0.05 | 0.98 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.89 | 1.29 | 1.69 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.36 | 1.27 | 1.38 |
13 | 2p | 1f | -1 | 1 | 14.41 | 0.61 | 0.35 | 0.72 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.99 | 0.23 | 0.71 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.59 | 0.35 | 0.35 |
16 | 2p | 3a | -1 | 1 | 6.84 | 0.17 | 1.03 | 0.98 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.56 | -0.07 | -0.10 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.00 | 0.45 | 0.57 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.31 | 0.65 | 0.78 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.24 | -0.17 | -0.07 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.94 | 1.35 | 1.28 |
22 | 2p | 2h | -1 | 1 | 10.42 | -0.49 | 1.19 | 1.36 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.58 | 0.81 | 0.86 |
MD | 2.01 | 0.64 | 0.82 | |||||
MAD | 2.14 | 0.68 | 0.86 | |||||
RMSD | 3.07 | 0.83 | 1.00 |