Density functional: HSE03
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 | 5.50 | 6.97 | 7.01 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.36 | 6.25 | 6.25 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 7.59 | 8.57 | 8.55 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.07 | 1.46 | 1.45 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.97 | 2.22 | 2.12 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.98 | -1.25 | -1.05 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.52 | -1.77 | -1.59 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.98 | -2.19 | -2.08 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.06 | 1.20 | 1.10 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.21 | 5.42 | 5.49 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.50 | 2.89 | 2.68 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.26 | 0.16 | -0.20 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.07 | 3.90 | 3.74 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.30 | 6.68 | 6.68 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.48 | 6.42 | 6.37 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.62 | 7.71 | 7.59 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.99 | 5.59 | 5.88 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.63 | 7.51 | 7.49 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.05 | 5.92 | 6.58 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.76 | 7.59 | 8.67 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 10.48 | 11.06 | 12.61 |
| MD | 3.45 | 4.40 | 4.54 | |||||||
| MAD | 3.87 | 4.89 | 5.01 | |||||||
| RMSD | 4.72 | 5.69 | 5.93 | |||||||