Density functional: BHLYP
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 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 1.27 | 3.29 | 3.70 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.61 | 3.21 | 3.57 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 0.26 | 1.57 | 1.87 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -7.30 | -5.44 | -5.22 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 3.26 | 3.60 | 3.61 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 1.53 | 1.14 | 1.35 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.69 | 3.33 | 3.46 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.83 | -1.11 | -0.89 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 2.67 | 2.87 | 2.95 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -2.20 | -0.52 | -0.09 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -3.95 | -2.02 | -1.95 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.80 | 0.67 | 0.09 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.59 | -1.09 | -0.95 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.16 | 3.04 | 3.38 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.53 | 3.17 | 3.46 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | -0.04 | 1.44 | 1.63 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -2.37 | -0.17 | 0.54 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | -3.91 | -2.72 | -2.48 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -5.59 | -3.01 | -1.64 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.80 | 0.32 | 1.86 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 5.55 | 6.35 | 8.88 |
| MD | -0.44 | 0.85 | 1.29 | |||||||
| MAD | 2.47 | 2.38 | 2.55 | |||||||
| RMSD | 3.15 | 2.86 | 3.21 | |||||||