Density functional: BP86
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 | 5.17 | 8.12 | 8.14 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.62 | 7.38 | 7.28 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.69 | 10.59 | 10.65 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 2.83 | 5.52 | 5.45 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 2.34 | 2.86 | 2.77 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.05 | -2.62 | -2.28 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.53 | -1.05 | -0.80 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.78 | -4.05 | -3.98 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.05 | 1.50 | 1.31 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.76 | 4.23 | 4.34 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.68 | 4.49 | 4.14 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 4.45 | 4.21 | 3.58 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.93 | 5.59 | 5.22 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.72 | 8.45 | 8.42 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.75 | 8.52 | 8.37 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.87 | 9.01 | 8.91 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.18 | 5.40 | 5.75 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 10.58 | 12.27 | 12.32 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -3.41 | 0.54 | 1.44 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 9.00 | 9.00 | 9.00 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -0.16 | 1.09 | 3.73 |
| MD | 2.98 | 4.81 | 4.94 | |||||||
| MAD | 3.93 | 5.55 | 5.61 | |||||||
| RMSD | 4.83 | 6.44 | 6.44 | |||||||