Density functional: SOGGA11X
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 5.90 | 0.74 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.05 | 0.74 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.16 | 1.52 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.31 | 0.15 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.40 | 0.70 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.23 | 0.31 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 6.38 | -1.92 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.57 | -0.17 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.00 | 1.68 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 2.70 | 0.16 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 0.91 | 0.63 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.43 | 1.44 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | 0.59 | 0.74 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.60 | 0.21 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.86 | 0.64 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.01 | 0.90 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.71 | -0.17 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.41 | 0.17 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.71 | 0.47 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.09 | -0.24 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.89 | 1.25 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.96 | 1.02 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.71 | 1.06 |
| MD | 1.78 | 0.52 | |||||
| MAD | 2.07 | 0.74 | |||||
| RMSD | 2.88 | 0.91 | |||||