Density functional: TPSS1KCIS
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 | 6.37 | 0.66 | 0.82 |
2 | 2p | 1b | -1 | 1 | 2.97 | 6.84 | 1.63 | 1.23 |
3 | 2p | 1c | -1 | 1 | 8.90 | 4.82 | 1.09 | 0.94 |
4 | 2p | 1g | -1 | 1 | 2.22 | 2.71 | -0.02 | 0.35 |
5 | 2p | 1p | -1 | 1 | 2.02 | 4.12 | 0.52 | 0.13 |
6 | 2p | 2a | -1 | 1 | 3.14 | -0.06 | -0.47 | -0.00 |
7 | 2p | 5z | -1 | 1 | 0.57 | 9.00 | 0.75 | 0.10 |
8 | 2p | 6p | -1 | 1 | 3.32 | -0.71 | -0.17 | -0.23 |
9 | 2p | 7a | -1 | 1 | 7.26 | 2.77 | 0.71 | 1.31 |
10 | 2p | aa | -1 | 1 | 3.96 | 3.75 | -0.27 | 0.90 |
11 | 2p | 1e | -1 | 1 | 11.13 | 1.06 | 0.16 | 0.61 |
12 | 2p | 0a | -1 | 1 | 4.82 | 0.91 | 0.91 | 0.87 |
13 | 2p | 1f | -1 | 1 | 14.41 | -0.52 | -0.71 | -0.34 |
14 | 2p | 9a | -1 | 1 | 5.15 | 1.96 | -0.22 | 0.43 |
15 | 2p | 4b | -1 | 1 | 5.48 | 0.28 | 0.16 | 0.08 |
16 | 2p | 3a | -1 | 1 | 6.84 | -0.88 | 0.21 | 0.17 |
17 | 2p | 7p | -1 | 1 | 3.90 | -1.00 | -0.43 | -0.35 |
18 | 2p | 8d | -1 | 1 | 6.43 | -0.47 | -0.09 | 0.09 |
19 | 2p | 3d | -1 | 1 | 5.42 | -1.04 | -0.13 | 0.26 |
20 | 2p | 0b | -1 | 1 | 6.70 | 0.89 | -0.37 | -0.45 |
21 | 2p | 1m | -1 | 1 | 5.60 | 0.27 | 0.55 | 0.69 |
22 | 2p | 2h | -1 | 1 | 10.42 | -1.51 | 0.19 | 0.57 |
23 | 2p | 3b | -1 | 1 | 6.09 | -0.19 | 0.08 | 0.25 |
MD | 1.71 | 0.21 | 0.37 | |||||
MAD | 2.27 | 0.46 | 0.48 | |||||
RMSD | 3.30 | 0.59 | 0.61 |