Density functional: B3LYP
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 | 0.92 | 3.44 | 4.13 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -0.26 | 2.98 | 3.64 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 2.36 | 4.00 | 4.50 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.37 | -1.04 | -0.65 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.81 | 1.24 | 1.30 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.39 | -0.08 | 0.13 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.11 | 2.64 | 2.78 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.94 | -3.25 | -3.05 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.69 | -0.39 | -0.31 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -2.70 | -0.59 | 0.09 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -2.09 | 0.32 | 0.59 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.23 | 3.03 | 2.31 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.92 | -0.79 | -0.42 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 0.90 | 3.23 | 3.83 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.02 | 3.29 | 3.87 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 1.29 | 3.13 | 3.52 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -2.04 | 0.75 | 1.76 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 2.34 | 3.81 | 4.23 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -10.68 | -7.38 | -5.50 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.49 | 1.89 | 3.90 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -3.67 | -2.61 | 0.63 |
| MD | -0.78 | 0.84 | 1.49 | |||||||
| MAD | 2.30 | 2.38 | 2.44 | |||||||
| RMSD | 3.20 | 2.91 | 2.97 | |||||||