Density functional: mPWPW91
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 | 6.94 | 0.05 | 0.59 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.51 | 1.03 | 1.03 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.34 | 0.53 | 0.95 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 3.19 | 0.05 | 0.53 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.62 | 0.34 | 0.18 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.13 | -0.26 | 0.22 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 10.20 | 0.06 | 0.02 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.71 | -0.18 | -0.21 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.44 | 1.16 | 1.78 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.17 | -0.18 | 0.97 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.18 | 0.37 | 0.82 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 0.91 | 0.89 | 0.95 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.44 | -0.70 | -0.21 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.43 | 0.04 | 0.68 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.35 | 0.09 | 0.09 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.18 | -0.00 | -0.02 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.03 | -0.40 | -0.39 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.39 | 0.16 | 0.28 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.93 | 0.25 | 0.51 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.02 | -0.72 | -0.60 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | -0.13 | 0.36 | 0.30 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -2.01 | 0.13 | 0.35 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.07 | 0.21 | 0.36 |
| MD | 1.94 | 0.14 | 0.40 | |||||
| MAD | 2.54 | 0.35 | 0.52 | |||||
| RMSD | 3.70 | 0.48 | 0.66 | |||||