Density functional: B2GPPLYP
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 | 1a | 1b | -1 | 1 | 4.30 | 1.19 | 0.68 | 1.06 |
| 2 | 2a | 2b | -1 | 1 | 6.56 | 1.27 | 1.15 | 1.39 |
| 3 | 3a | 3b | -1 | 1 | -5.44 | -1.18 | -1.28 | -1.14 |
| 4 | 3a | 3c | -1 | 1 | 5.25 | 1.27 | 0.81 | 1.13 |
| 5 | 3a | 3d | -1 | 1 | 13.03 | 0.17 | 0.08 | 0.18 |
| 6 | 4a | 4b | -1 | 1 | 0.93 | -0.29 | -0.42 | -0.30 |
| 7 | 5a | 5b | -1 | 1 | 0.74 | -0.52 | -0.67 | -0.56 |
| 8 | 5a | 5c | -1 | 1 | 1.45 | 0.43 | 0.16 | 0.35 |
| 9 | 6a | 6b | -1 | 1 | -0.17 | -0.28 | -0.47 | -0.32 |
| 10 | 6a | 6c | -1 | 1 | -0.87 | -0.29 | -0.50 | -0.35 |
| 11 | 6a | 6d | -1 | 1 | 2.85 | 0.02 | 0.01 | -0.01 |
| i12 | 7a | 7b | -1 | 1 | 2.15 | 0.51 | 0.50 | 0.48 |
| 13 | 8a | 8b | -1 | 1 | 0.55 | -0.00 | -0.03 | -0.02 |
| 14 | 9a | 9b | -1 | 1 | 0.95 | 0.26 | 0.31 | 0.30 |
| 15 | 10a | 10b | -1 | 1 | -0.45 | -0.54 | -0.63 | -0.52 |
| MD | 0.14 | -0.02 | 0.11 | |||||
| MAD | 0.55 | 0.51 | 0.54 | |||||
| RMSD | 0.70 | 0.63 | 0.68 | |||||