Density functional: BPBE
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 | 8.52 | -0.81 | -0.39 |
2 | 2p | 1b | -1 | 1 | 2.97 | 9.21 | 0.14 | 0.02 |
3 | 2p | 1c | -1 | 1 | 8.90 | 6.59 | 0.34 | 0.47 |
4 | 2p | 1g | -1 | 1 | 2.22 | 3.86 | -0.25 | 0.22 |
5 | 2p | 1p | -1 | 1 | 2.02 | 5.81 | 0.22 | -0.33 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.14 | -0.32 | 0.30 |
7 | 2p | 5z | -1 | 1 | 0.57 | 12.79 | -1.48 | -1.53 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.86 | 0.03 | -0.19 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.90 | 0.89 | 1.61 |
10 | 2p | aa | -1 | 1 | 3.96 | 5.03 | -0.63 | 0.67 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.38 | 0.42 | 1.04 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.92 | 1.20 | 1.07 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.30 | -0.42 | 0.09 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.85 | -0.33 | 0.42 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.49 | 0.18 | 0.13 |
16 | 2p | 3a | -1 | 1 | 6.84 | -1.49 | 0.23 | 0.07 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.26 | -0.40 | -0.46 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.52 | 0.26 | 0.41 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.17 | 0.35 | 0.78 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.46 | -0.77 | -0.86 |
21 | 2p | 1m | -1 | 1 | 5.60 | -0.36 | 0.18 | 0.22 |
22 | 2p | 2h | -1 | 1 | 10.42 | -2.59 | 0.18 | 0.74 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.09 | 0.18 | 0.44 |
MD | 2.36 | -0.03 | 0.21 | |||||
MAD | 3.11 | 0.44 | 0.54 | |||||
RMSD | 4.57 | 0.57 | 0.69 |