Density functional: BLYP
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 | 6.59 | 0.92 | 1.41 |
| 2 | 2p | 1b | -1 | 1 | 2.97 | 6.58 | 1.20 | 1.28 |
| 3 | 2p | 1c | -1 | 1 | 8.90 | 5.04 | 0.99 | 1.41 |
| 4 | 2p | 1g | -1 | 1 | 2.22 | 2.29 | -0.29 | 0.12 |
| 5 | 2p | 1p | -1 | 1 | 2.02 | 4.29 | 0.73 | 0.68 |
| 6 | 2p | 2a | -1 | 1 | 3.14 | 0.21 | -0.08 | 0.28 |
| 7 | 2p | 5z | -1 | 1 | 0.57 | 7.57 | -0.80 | -0.70 |
| 8 | 2p | 6p | -1 | 1 | 3.32 | -0.35 | 0.07 | 0.05 |
| 9 | 2p | 7a | -1 | 1 | 7.26 | 2.75 | 0.92 | 1.40 |
| 10 | 2p | aa | -1 | 1 | 3.96 | 3.30 | -0.17 | 0.70 |
| 11 | 2p | 1e | -1 | 1 | 11.13 | 1.16 | 0.55 | 0.87 |
| 12 | 2p | 0a | -1 | 1 | 4.82 | 1.41 | 1.36 | 1.42 |
| 13 | 2p | 1f | -1 | 1 | 14.41 | -0.07 | -0.33 | 0.06 |
| 14 | 2p | 9a | -1 | 1 | 5.15 | 1.91 | 0.01 | 0.50 |
| 15 | 2p | 4b | -1 | 1 | 5.48 | 0.55 | 0.29 | 0.32 |
| 16 | 2p | 3a | -1 | 1 | 6.84 | 0.02 | 0.95 | 0.93 |
| 17 | 2p | 7p | -1 | 1 | 3.90 | -0.69 | -0.16 | -0.16 |
| 18 | 2p | 8d | -1 | 1 | 6.43 | -0.14 | 0.36 | 0.42 |
| 19 | 2p | 3d | -1 | 1 | 5.42 | -0.96 | 0.05 | 0.22 |
| 20 | 2p | 0b | -1 | 1 | 6.70 | 1.21 | -0.28 | -0.14 |
| 21 | 2p | 1m | -1 | 1 | 5.60 | 1.30 | 1.72 | 1.65 |
| 22 | 2p | 2h | -1 | 1 | 10.42 | -0.41 | 1.39 | 1.51 |
| 23 | 2p | 3b | -1 | 1 | 6.09 | 0.34 | 0.56 | 0.68 |
| MD | 1.91 | 0.43 | 0.65 | |||||
| MAD | 2.14 | 0.62 | 0.73 | |||||
| RMSD | 3.12 | 0.78 | 0.91 | |||||