Density functional: B98
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 | 5.90 | 1.20 | 0.97 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.05 | 1.84 | 1.04 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.32 | 1.39 | 0.85 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.31 | 0.17 | 0.21 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.75 | 0.98 | 0.22 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.02 | -0.39 | 0.03 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.27 | 0.49 | -0.62 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.61 | -0.15 | -0.21 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.76 | 1.03 | 1.46 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.46 | 0.08 | 0.96 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.29 | 0.56 | 0.93 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.14 | 1.22 | 1.10 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.54 | -0.55 | -0.42 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.84 | -0.02 | 0.50 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.26 | 0.25 | 0.05 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.66 | 0.29 | 0.24 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.79 | -0.38 | -0.23 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.20 | -0.03 | 0.32 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.93 | -0.27 | 0.22 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.72 | -0.22 | -0.50 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.51 | 0.73 | 0.87 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.19 | 0.11 | 0.66 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.18 | 0.04 | 0.19 |
MD | 1.58 | 0.36 | 0.38 | |||||
MAD | 2.03 | 0.54 | 0.56 | |||||
RMSD | 2.90 | 0.73 | 0.68 |