Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 0.42 | 0.32 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 1.41 | 0.73 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 0.66 | 0.61 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | -0.03 | 0.14 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 0.88 | 0.26 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.42 | 0.07 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 0.28 | -0.68 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.27 | -0.16 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 0.94 | 1.42 |
| 10 | 2p | aa | -1 | 1 | 3.96 | -0.06 | 0.94 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.83 | 1.24 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.16 | 1.23 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.90 | -0.53 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | -0.01 | 0.56 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | -0.01 | -0.16 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.04 | 0.00 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.42 | -0.25 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | 0.13 | 0.55 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | 0.33 | 0.71 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | -0.86 | -0.85 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.33 | 0.22 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.15 | 0.33 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.04 | 0.13 |
| MD | 0.18 | 0.30 | |||||
| MAD | 0.46 | 0.53 | |||||
| RMSD | 0.61 | 0.66 | |||||