Density functional: τHCTH
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 | 3.30 | 6.63 | 7.85 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.42 | 5.65 | 6.95 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.10 | 8.29 | 9.02 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.29 | 3.19 | 3.85 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.69 | 1.23 | 1.02 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.46 | -2.17 | -1.61 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.58 | -1.40 | -0.83 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.54 | -4.00 | -2.96 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.80 | -0.47 | -0.10 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.69 | 3.61 | 4.55 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.80 | 4.26 | 4.29 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.97 | 3.70 | 2.55 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.73 | 3.37 | 3.90 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.80 | 6.87 | 8.04 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.57 | 6.76 | 7.98 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.35 | 7.69 | 8.22 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.46 | 5.01 | 7.19 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 9.70 | 11.52 | 12.32 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -7.32 | -2.88 | 0.28 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.82 | 4.58 | 8.65 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -2.44 | -0.89 | 5.17 |
| MD | 1.24 | 3.36 | 4.59 | |||||||
| MAD | 2.85 | 4.49 | 5.11 | |||||||
| RMSD | 3.76 | 5.23 | 6.10 | |||||||