Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 2p | 1a | -1 | 1 | 4.87 | 6.40 | 1.39 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.30 | 1.80 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.64 | 1.44 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.51 | 0.15 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.08 | 1.02 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.26 | -0.12 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.83 | 0.61 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.46 | 0.04 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.93 | 1.09 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.52 | -0.07 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.16 | 0.35 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.35 | 1.38 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.39 | -0.49 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.14 | 0.20 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.34 | 0.27 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.43 | 0.56 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.75 | -0.27 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.14 | 0.13 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.94 | -0.18 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.02 | -0.03 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.88 | 1.08 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.87 | 0.57 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.03 | 0.28 |
| MD | 1.80 | 0.49 | |||||
| MAD | 2.15 | 0.59 | |||||
| RMSD | 3.09 | 0.79 | |||||