Density functional: rPW86PBE
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 | 3.25 | 4.89 | 5.26 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.91 | 4.00 | 4.35 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.96 | 7.06 | 7.33 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 0.17 | 1.77 | 1.95 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -2.26 | -1.95 | -1.91 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.32 | -1.58 | -1.49 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.19 | 0.91 | 1.00 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -4.27 | -4.44 | -4.39 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -4.04 | -3.79 | -3.79 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -0.99 | 0.38 | 0.76 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.73 | 2.27 | 2.43 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 6.51 | 6.33 | 5.96 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.49 | 2.54 | 2.74 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.79 | 5.31 | 5.62 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.00 | 5.13 | 5.43 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.83 | 5.05 | 5.25 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.46 | 2.30 | 2.80 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 6.25 | 7.21 | 7.43 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -10.29 | -8.06 | -7.07 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 3.13 | 4.08 | 5.16 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -7.14 | -6.39 | -4.64 |
| MD | 0.49 | 1.57 | 1.91 | |||||||
| MAD | 3.38 | 4.07 | 4.13 | |||||||
| RMSD | 4.26 | 4.61 | 4.60 | |||||||