Density functional: O3LYP
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 | 7.98 | 10.41 | 10.62 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 6.18 | 9.31 | 9.47 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 11.81 | 13.37 | 13.47 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 4.85 | 7.03 | 7.12 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 3.50 | 3.90 | 3.76 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.81 | -1.31 | -0.95 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.57 | -3.02 | -2.76 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.87 | -3.22 | -2.95 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 2.46 | 2.68 | 2.60 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 5.96 | 7.98 | 8.22 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 3.01 | 5.34 | 5.09 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 1.67 | 1.54 | 0.85 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.99 | 5.99 | 5.83 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 8.15 | 10.42 | 10.55 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 6.82 | 9.98 | 10.04 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 9.16 | 10.93 | 10.88 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 4.87 | 7.50 | 8.18 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 13.84 | 15.26 | 15.36 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.90 | 7.97 | 9.33 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 9.73 | 11.03 | 13.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 11.65 | 12.60 | 15.51 |
| MD | 5.39 | 6.94 | 7.30 | |||||||
| MAD | 5.99 | 7.66 | 7.93 | |||||||
| RMSD | 6.98 | 8.61 | 9.08 | |||||||