Density functional: PBE0
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 | 5.40 | 0.45 | 0.81 |
2 | 2p | 1b | -1 | 1 | 2.97 | 5.87 | 1.01 | 1.10 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.25 | 0.60 | 0.95 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.16 | -0.04 | 0.26 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.60 | 0.49 | 0.44 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.08 | -0.27 | -0.02 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.00 | -0.54 | -0.30 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.53 | -0.18 | -0.23 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.62 | 1.11 | 1.46 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.06 | 0.34 | 0.88 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.03 | 0.62 | 0.87 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.95 | 0.95 | 0.97 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.37 | -0.61 | -0.32 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.60 | 0.07 | 0.40 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.37 | 0.09 | 0.12 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.49 | 0.28 | 0.24 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.77 | -0.31 | -0.36 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.31 | 0.19 | 0.24 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.81 | 0.12 | 0.20 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.72 | -0.69 | -0.57 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.39 | 0.79 | 0.71 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.11 | 0.53 | 0.62 |
23 | 2p | 3b | -1 | 1 | 6.09 | 0.18 | 0.34 | 0.41 |
MD | 1.51 | 0.23 | 0.39 | |||||
MAD | 1.90 | 0.46 | 0.54 | |||||
RMSD | 2.74 | 0.55 | 0.65 |