Density functional: HCTH
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 | 2.19 | 5.60 | 9.02 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.22 | 4.61 | 8.06 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.14 | 8.22 | 10.97 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.39 | 2.43 | 4.55 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.21 | 0.71 | 0.67 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.58 | -2.38 | -1.67 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.98 | -2.70 | -2.01 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.48 | -3.96 | -1.95 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.22 | -0.93 | 0.47 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 0.42 | 3.27 | 6.12 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.11 | 2.20 | 3.85 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 5.65 | 5.52 | 3.51 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.84 | 3.33 | 5.47 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 2.84 | 5.99 | 9.35 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 1.45 | 5.80 | 9.18 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.65 | 6.07 | 8.16 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.28 | 3.92 | 8.65 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 8.64 | 10.59 | 12.77 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -7.65 | -3.40 | 3.18 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 2.38 | 4.04 | 10.77 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -3.20 | -1.92 | 9.54 |
| MD | 0.60 | 2.71 | 5.65 | |||||||
| MAD | 2.64 | 4.17 | 6.19 | |||||||
| RMSD | 3.58 | 4.77 | 7.19 | |||||||