Density functional: τHCTHhyb
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 | 6.10 | 0.70 | 1.03 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.38 | 1.32 | 1.19 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.55 | 0.78 | 0.96 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.46 | -0.07 | 0.33 |
5 | 2p | 1p | -1 | 1 | 2.02 | 3.86 | 0.39 | 0.19 |
6 | 2p | 2a | -1 | 1 | 3.14 | 0.03 | -0.29 | 0.11 |
7 | 2p | 5z | -1 | 1 | 0.57 | 7.82 | -0.07 | -0.36 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.64 | -0.22 | -0.23 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.86 | 1.04 | 1.56 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.60 | 0.03 | 1.07 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.11 | 0.40 | 0.77 |
12 | 2p | 0a | -1 | 1 | 4.82 | 1.00 | 0.94 | 0.99 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.46 | -0.71 | -0.31 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.94 | 0.03 | 0.57 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.28 | 0.09 | 0.08 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.76 | 0.19 | 0.16 |
17 | 2p | 7p | -1 | 1 | 3.90 | -0.87 | -0.34 | -0.30 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.38 | 0.10 | 0.18 |
19 | 2p | 3d | -1 | 1 | 5.42 | -0.88 | 0.07 | 0.30 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.77 | -0.58 | -0.50 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.31 | 0.67 | 0.68 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.37 | 0.33 | 0.58 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.13 | 0.13 | 0.24 |
MD | 1.64 | 0.21 | 0.40 | |||||
MAD | 2.11 | 0.41 | 0.55 | |||||
RMSD | 3.05 | 0.55 | 0.68 |