Density functional: B97-2
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 | 7.15 | 0.37 | 0.93 |
2 | 2p | 1b | -1 | 1 | 2.97 | 7.58 | 1.39 | 1.54 |
3 | 2p | 1c | -1 | 1 | 8.90 | 5.26 | 0.82 | 1.02 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.80 | -0.40 | 0.06 |
5 | 2p | 1p | -1 | 1 | 2.02 | 4.85 | 0.60 | 0.49 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.04 | -0.52 | -0.08 |
7 | 2p | 5z | -1 | 1 | 0.57 | 9.77 | -0.04 | -0.03 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.73 | -0.11 | -0.12 |
9 | 2p | 7a | -1 | 1 | 7.26 | 3.09 | 0.66 | 1.29 |
10 | 2p | aa | -1 | 1 | 3.96 | 4.28 | -0.48 | 0.81 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.57 | 0.53 | 0.83 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.05 | 1.05 | 0.85 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.63 | -0.84 | -0.42 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.24 | -0.33 | 0.43 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.29 | 0.15 | 0.06 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.97 | 0.33 | 0.33 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.96 | -0.30 | -0.14 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.28 | 0.17 | 0.23 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.08 | -0.00 | 0.40 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.04 | -0.46 | -0.35 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.21 | 0.57 | 0.67 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.72 | 0.30 | 0.42 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.19 | 0.14 | 0.39 |
MD | 1.94 | 0.16 | 0.42 | |||||
MAD | 2.51 | 0.46 | 0.52 | |||||
RMSD | 3.66 | 0.56 | 0.66 |