Density functional: TPSSh
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 | 6.38 | 0.25 | 0.50 |
2 | 2p | 1b | -1 | 1 | 2.97 | 7.02 | 0.96 | 0.91 |
3 | 2p | 1c | -1 | 1 | 8.90 | 5.06 | 0.67 | 0.89 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.86 | 0.15 | 0.45 |
5 | 2p | 1p | -1 | 1 | 2.02 | 4.03 | 0.23 | -0.01 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.07 | -0.31 | 0.02 |
7 | 2p | 5z | -1 | 1 | 0.57 | 9.37 | -0.12 | -0.03 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.54 | -0.06 | -0.15 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.89 | 1.00 | 1.41 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.63 | 0.22 | 0.84 |
11 | 2p | 1e | -1 | 1 | 11.13 | 0.95 | 0.43 | 0.76 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.83 | 0.93 | 0.89 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.38 | -0.58 | -0.24 |
14 | 2p | 9a | -1 | 1 | 5.15 | 2.03 | 0.09 | 0.48 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.44 | 0.13 | 0.14 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.91 | 0.10 | 0.04 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.01 | -0.44 | -0.50 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.54 | 0.04 | 0.14 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.06 | 0.06 | 0.22 |
20 | 2p | 0b | -1 | 1 | 6.70 | 1.04 | -0.62 | -0.58 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.32 | 0.78 | 0.72 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.55 | 0.44 | 0.66 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.02 | 0.17 | 0.28 |
MD | 1.77 | 0.20 | 0.34 | |||||
MAD | 2.30 | 0.38 | 0.47 | |||||
RMSD | 3.38 | 0.49 | 0.60 |