Density functional: PBE1KCIS
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 | 5.50 | 1.08 | 0.77 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 5.86 | 1.91 | 1.01 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 4.05 | 1.30 | 0.70 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.17 | 0.17 | 0.18 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 3.79 | 1.20 | 0.38 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | -0.00 | -0.35 | 0.07 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.13 | 0.74 | -0.47 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.70 | -0.27 | -0.32 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.72 | 1.10 | 1.51 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.28 | 0.11 | 0.95 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.22 | 0.53 | 0.92 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.02 | 1.10 | 1.01 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.62 | -0.61 | -0.50 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.74 | -0.01 | 0.48 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.19 | 0.19 | -0.01 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | -0.67 | 0.22 | 0.16 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.83 | -0.46 | -0.31 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.20 | -0.06 | 0.34 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.85 | -0.25 | 0.24 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 0.60 | -0.28 | -0.60 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 0.26 | 0.50 | 0.60 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -1.25 | -0.05 | 0.56 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | -0.11 | 0.09 | 0.22 |
| MD | 1.49 | 0.34 | 0.34 | |||||
| MAD | 1.95 | 0.55 | 0.54 | |||||
| RMSD | 2.79 | 0.74 | 0.64 | |||||