Density functional: PBEh1PBE
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 | 5.39 | 6.92 | 6.87 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 4.23 | 6.20 | 6.09 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 7.58 | 8.60 | 8.53 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.12 | 1.34 | 1.26 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.88 | 2.14 | 2.02 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.06 | -1.33 | -1.12 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.76 | -2.02 | -1.82 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.87 | -2.09 | -1.99 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.06 | 1.21 | 1.08 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.19 | 5.46 | 5.45 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.37 | 2.82 | 2.53 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.19 | 0.08 | -0.26 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 2.04 | 3.94 | 3.69 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 5.19 | 6.62 | 6.54 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 4.32 | 6.33 | 6.19 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 6.62 | 7.75 | 7.57 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 3.77 | 5.44 | 5.65 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.51 | 7.42 | 7.36 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 4.28 | 6.24 | 6.78 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 6.35 | 7.22 | 8.26 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 10.41 | 11.02 | 12.49 |
| MD | 3.36 | 4.35 | 4.44 | |||||||
| MAD | 3.82 | 4.87 | 4.93 | |||||||
| RMSD | 4.65 | 5.66 | 5.84 | |||||||