Density functional: revPBE
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 | 8.09 | -0.10 | 0.12 |
2 | 2p | 1b | -1 | 1 | 2.97 | 8.71 | 1.15 | 0.73 |
3 | 2p | 1c | -1 | 1 | 8.90 | 5.84 | 0.38 | 0.52 |
4 | 2p | 1g | -1 | 1 | 2.22 | 3.64 | -0.05 | 0.30 |
5 | 2p | 1p | -1 | 1 | 2.02 | 5.52 | 0.67 | 0.15 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.05 | -0.56 | 0.03 |
7 | 2p | 5z | -1 | 1 | 0.57 | 12.35 | 0.26 | -0.29 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.85 | -0.21 | -0.18 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.72 | 0.92 | 1.57 |
10 | 2p | aa | -1 | 1 | 3.96 | 5.18 | -0.39 | 0.86 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.72 | 0.63 | 1.16 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.03 | 1.08 | 1.09 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.98 | -1.05 | -0.58 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.90 | -0.10 | 0.62 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.25 | 0.07 | -0.05 |
16 | 2p | 3a | -1 | 1 | 6.84 | -1.78 | -0.20 | -0.19 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.16 | -0.46 | -0.34 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.25 | 0.14 | 0.48 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.26 | 0.19 | 0.61 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.25 | -0.78 | -0.75 |
21 | 2p | 1m | -1 | 1 | 5.60 | -0.45 | 0.10 | 0.05 |
22 | 2p | 2h | -1 | 1 | 10.42 | -2.75 | -0.42 | 0.07 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.53 | -0.05 | 0.11 |
MD | 2.18 | 0.05 | 0.26 | |||||
MAD | 3.05 | 0.43 | 0.47 | |||||
RMSD | 4.39 | 0.56 | 0.62 |