Density functional: mPW1PW91
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 | 6.69 | 0.40 | 0.82 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 7.14 | 1.08 | 1.06 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.21 | 0.73 | 1.10 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.72 | -0.09 | 0.29 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.41 | 0.51 | 0.30 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.12 | -0.17 | 0.22 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 9.07 | -0.40 | -0.36 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.51 | -0.04 | -0.09 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 3.12 | 1.12 | 1.62 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.73 | 0.04 | 0.89 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.29 | 0.67 | 1.05 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.01 | 1.03 | 1.05 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.20 | -0.44 | -0.02 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 2.17 | 0.11 | 0.60 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.53 | 0.24 | 0.27 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.62 | 0.42 | 0.38 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.88 | -0.31 | -0.33 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.32 | 0.22 | 0.34 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.92 | 0.20 | 0.39 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.17 | -0.50 | -0.39 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.49 | 0.96 | 0.89 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.28 | 0.73 | 0.95 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.26 | 0.49 | 0.61 |
| MD | 1.93 | 0.30 | 0.51 | |||||
| MAD | 2.34 | 0.47 | 0.61 | |||||
| RMSD | 3.42 | 0.58 | 0.73 | |||||