Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 1.53 | 3.94 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 0.51 | 3.61 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 2.29 | 3.77 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.55 | -1.53 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.73 | 1.08 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.63 | 0.07 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.63 | 3.13 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.70 | -3.03 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -0.73 | -0.52 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -2.45 | -0.43 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.90 | 0.45 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.67 | 2.59 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -3.60 | -0.63 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 1.40 | 3.65 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 0.61 | 3.71 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 1.60 | 3.31 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -1.55 | 1.03 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 1.60 | 2.98 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -9.91 | -6.90 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 0.82 | 2.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -2.11 | -1.20 |
| MD | -0.50 | 1.00 | |||||||
| MAD | 2.21 | 2.36 | |||||||
| RMSD | 2.97 | 2.88 | |||||||