Density functional: HISS
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 | 4.12 | 5.35 | 5.31 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.27 | 4.85 | 4.77 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.00 | 5.84 | 5.78 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.35 | -0.13 | -0.20 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 4.27 | 4.50 | 4.39 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.46 | -0.66 | -0.51 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -2.07 | -2.26 | -2.09 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.61 | -0.77 | -0.72 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 4.27 | 4.41 | 4.28 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 5.40 | 6.41 | 6.41 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.52 | 1.68 | 1.46 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | -2.82 | -2.93 | -3.17 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.34 | 2.87 | 2.70 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.90 | 5.04 | 4.99 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.21 | 4.84 | 4.75 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.21 | 6.13 | 5.98 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.57 | 4.94 | 5.08 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.40 | 5.14 | 5.08 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 8.78 | 10.40 | 10.80 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.73 | 7.48 | 8.27 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 16.08 | 16.61 | 17.72 |
| MD | 3.46 | 4.27 | 4.34 | |||||||
| MAD | 4.16 | 4.92 | 4.97 | |||||||
| RMSD | 5.35 | 6.06 | 6.25 | |||||||