Density functional: HCTH
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 | -0.46 | -0.09 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.73 | 0.61 | 0.76 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 3.78 | -0.47 | -0.49 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.45 | -0.64 | -0.51 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.57 | 0.56 | 0.21 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.38 | -0.91 | -0.54 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.69 | -0.19 | -0.23 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -1.06 | -0.40 | -0.35 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.83 | 0.32 | 0.79 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.91 | 0.01 | 1.08 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.92 | 0.86 | 0.97 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.93 | 1.05 | 0.49 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -2.14 | -2.13 | -1.85 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.27 | -0.44 | 0.29 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | -0.44 | -0.45 | -0.75 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.89 | -0.52 | -0.48 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.05 | -0.48 | -0.18 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | 0.08 | 0.30 | 0.50 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -1.40 | -0.47 | 0.14 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.37 | -1.00 | -0.99 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.52 | -0.15 | -0.10 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -2.32 | -0.45 | -0.33 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -1.25 | -0.93 | -0.55 |
| MD | 1.50 | -0.28 | -0.10 | |||||
| MAD | 2.58 | 0.60 | 0.55 | |||||
| RMSD | 3.51 | 0.73 | 0.68 | |||||