Density functional: MPW1KCIS
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 | 6.86 | 0.56 | 0.90 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.31 | 1.54 | 1.36 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.05 | 0.92 | 0.94 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.81 | -0.19 | 0.24 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.68 | 0.71 | 0.45 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.05 | -0.39 | 0.09 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.52 | 0.38 | 0.00 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.82 | -0.23 | -0.27 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.17 | 0.89 | 1.53 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 4.10 | -0.33 | 0.92 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.38 | 0.40 | 0.81 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.00 | 1.00 | 0.92 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.59 | -0.79 | -0.39 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.24 | -0.16 | 0.55 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.25 | 0.11 | 0.04 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -1.04 | 0.16 | 0.13 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -1.01 | -0.38 | -0.29 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.28 | 0.14 | 0.27 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.99 | 0.02 | 0.41 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.92 | -0.48 | -0.49 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.02 | 0.35 | 0.46 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.74 | 0.15 | 0.43 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.21 | 0.09 | 0.29 |
| MD | 1.86 | 0.19 | 0.40 | |||||
| MAD | 2.44 | 0.45 | 0.53 | |||||
| RMSD | 3.55 | 0.58 | 0.66 | |||||