Density functional: PW6B95
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 | 4.08 | 0.68 | 0.79 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 4.21 | 0.94 | 0.73 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 3.69 | 1.19 | 1.24 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.10 | 0.46 | 0.72 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 2.72 | 0.42 | 0.36 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.27 | -0.45 | -0.22 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 4.73 | -0.26 | -0.50 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.48 | -0.24 | -0.30 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 1.89 | 0.78 | 1.08 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 1.74 | -0.43 | 0.25 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.32 | 0.91 | 1.25 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.03 | 0.94 | 1.01 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.22 | -0.47 | -0.23 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.06 | -0.07 | 0.24 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.42 | 0.24 | 0.19 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.18 | 0.74 | 0.66 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.71 | -0.34 | -0.40 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.28 | 0.13 | 0.18 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.37 | 0.30 | 0.37 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.46 | -0.48 | -0.52 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.74 | 0.98 | 0.98 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.74 | 0.41 | 0.57 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.33 | 0.49 | 0.47 |
| MD | 1.20 | 0.30 | 0.39 | |||||
| MAD | 1.47 | 0.54 | 0.58 | |||||
| RMSD | 2.04 | 0.61 | 0.67 | |||||