Density functional: SCAN
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 | 1.91 | -0.49 | -0.20 |
2 | 2p | 1b | -1 | 1 | 2.97 | 2.71 | 0.20 | 0.50 |
3 | 2p | 1c | -1 | 1 | 8.90 | 1.64 | -0.41 | -0.02 |
4 | 2p | 1g | -1 | 1 | 2.22 | 0.39 | -0.68 | -0.53 |
5 | 2p | 1p | -1 | 1 | 2.02 | 1.58 | -0.04 | 0.08 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.67 | -0.68 | -0.66 |
7 | 2p | 5z | -1 | 1 | 0.57 | 2.02 | -1.73 | -1.26 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.28 | -0.18 | -0.17 |
9 | 2p | 7a | -1 | 1 | 7.26 | 1.03 | 0.43 | 0.49 |
10 | 2p | aa | -1 | 1 | 3.96 | 0.58 | -0.42 | -0.42 |
11 | 2p | 1e | -1 | 1 | 11.13 | -0.13 | -0.19 | -0.22 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.46 | 0.39 | 0.40 |
13 | 2p | 1f | -1 | 1 | 14.41 | -1.02 | -1.27 | -1.15 |
14 | 2p | 9a | -1 | 1 | 5.15 | 0.17 | -0.39 | -0.35 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.09 | -0.18 | -0.10 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.33 | -0.07 | -0.05 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.56 | -0.31 | -0.34 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.73 | -0.32 | -0.39 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.85 | -0.27 | -0.36 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.11 | -0.77 | -0.57 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.25 | 0.50 | 0.39 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.02 | -0.09 | -0.21 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.10 | -0.04 | -0.01 |
MD | 0.32 | -0.30 | -0.22 | |||||
MAD | 0.81 | 0.44 | 0.39 | |||||
RMSD | 1.07 | 0.59 | 0.49 |