Density functional: τHCTHhyb
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 | 5.21 | 7.35 | 7.63 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.80 | 6.56 | 6.80 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.76 | 8.12 | 8.29 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.01 | 1.91 | 2.06 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.10 | 0.24 | 0.12 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.17 | -0.62 | -0.28 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.07 | 0.68 | 0.91 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.80 | -3.11 | -2.78 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.23 | -1.05 | -1.05 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.36 | 4.13 | 4.42 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 2.49 | 4.55 | 4.39 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.90 | 2.81 | 2.14 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 1.10 | 3.75 | 3.68 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.22 | 7.22 | 7.43 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.25 | 7.04 | 7.20 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.74 | 7.29 | 7.29 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.46 | 4.76 | 5.49 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.83 | 9.08 | 9.22 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.91 | -0.23 | 1.15 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.92 | 4.03 | 5.96 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 2.61 | 3.43 | 6.27 |
| MD | 2.36 | 3.71 | 4.11 | |||||||
| MAD | 3.04 | 4.19 | 4.50 | |||||||
| RMSD | 3.71 | 5.01 | 5.33 | |||||||