Density functional: B1LYP
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 | 0.11 | 2.75 | 3.30 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -0.90 | 2.50 | 3.03 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 0.99 | 2.68 | 3.03 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -4.90 | -2.53 | -2.21 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.43 | 0.86 | 0.79 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.64 | 0.10 | 0.44 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.68 | 3.18 | 3.40 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.61 | -2.98 | -2.69 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.99 | -0.75 | -0.75 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -3.63 | -1.43 | -0.89 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -3.09 | -0.57 | -0.54 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.99 | 2.84 | 2.02 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -4.68 | -1.42 | -1.26 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 0.03 | 2.48 | 2.93 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -0.76 | 2.67 | 3.10 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 0.30 | 2.22 | 2.41 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -2.81 | 0.05 | 1.11 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 0.10 | 1.64 | 1.95 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -11.53 | -8.18 | -6.25 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | -0.80 | 0.62 | 2.99 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -3.87 | -2.83 | 0.72 |
| MD | -1.49 | 0.19 | 0.79 | |||||||
| MAD | 2.37 | 2.16 | 2.18 | |||||||
| RMSD | 3.51 | 2.73 | 2.57 | |||||||