Density functional: PBE
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 | 5.31 | 0.36 | 0.75 |
2 | 2p | 1b | -1 | 1 | 2.97 | 5.84 | 0.82 | 1.15 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.06 | 0.41 | 0.81 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.45 | 0.29 | 0.54 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.60 | 0.49 | 0.48 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.12 | -0.26 | -0.08 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.51 | -0.28 | 0.26 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.72 | -0.35 | -0.40 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.80 | 1.34 | 1.61 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.34 | 0.79 | 1.08 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.91 | 0.59 | 0.69 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.88 | 0.96 | 0.90 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.65 | -0.85 | -0.59 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.76 | 0.29 | 0.53 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.17 | -0.15 | -0.07 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.99 | -0.21 | -0.23 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.86 | -0.39 | -0.43 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.36 | 0.18 | 0.16 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.78 | 0.18 | 0.25 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.48 | -0.95 | -0.78 |
21 | 2p | 1m | -1 | 1 | 5.60 | -0.20 | 0.20 | 0.10 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.76 | -0.10 | -0.09 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.15 | -0.02 | 0.11 |
MD | 1.41 | 0.15 | 0.29 | |||||
MAD | 1.99 | 0.46 | 0.53 | |||||
RMSD | 2.83 | 0.56 | 0.66 |