Density functional: HSE06
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 | 5.43 | 6.49 | 6.72 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.27 | 5.60 | 5.87 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 7.59 | 8.35 | 8.48 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.03 | 1.10 | 1.23 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.69 | 1.94 | 1.90 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.08 | -1.21 | -1.17 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.59 | -1.71 | -1.65 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.97 | -1.97 | -2.09 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.88 | 1.17 | 0.99 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.10 | 4.99 | 5.22 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.43 | 2.41 | 2.51 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.30 | 0.14 | -0.06 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.02 | 3.37 | 3.52 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.22 | 6.21 | 6.42 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.38 | 5.74 | 6.03 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.62 | 7.42 | 7.52 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.83 | 5.03 | 5.39 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.58 | 7.20 | 7.34 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 3.94 | 5.55 | 6.06 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.51 | 7.03 | 7.94 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 10.14 | 10.68 | 11.73 |
| MD | 3.35 | 4.07 | 4.28 | |||||||
| MAD | 3.79 | 4.54 | 4.75 | |||||||
| RMSD | 4.62 | 5.34 | 5.63 | |||||||