Density functional: mPWLYP
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 | 2.99 | 4.83 | 5.12 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.53 | 3.88 | 4.14 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.42 | 6.64 | 6.87 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 4.10 | 5.85 | 6.01 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -1.56 | -1.23 | -1.20 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.52 | -0.83 | -0.70 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 3.64 | 3.32 | 3.44 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -4.64 | -4.84 | -4.78 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -3.38 | -3.13 | -3.14 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -2.73 | -1.20 | -0.87 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.14 | 1.88 | 1.94 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 7.13 | 6.95 | 6.54 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -1.57 | 0.72 | 0.83 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.61 | 5.31 | 5.55 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.72 | 5.10 | 5.31 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.12 | 4.48 | 4.62 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -1.62 | 0.43 | 0.87 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.00 | 8.08 | 8.25 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -14.59 | -12.13 | -11.16 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.71 | 2.77 | 3.88 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | -10.28 | -9.46 | -7.64 |
| MD | 0.11 | 1.31 | 1.61 | |||||||
| MAD | 4.00 | 4.43 | 4.42 | |||||||
| RMSD | 5.21 | 5.35 | 5.20 | |||||||