Density functional: MPW2PLYP
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 | -0.70 | 0.30 | 0.24 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | -1.15 | 0.13 | -0.01 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 0.48 | 1.13 | 1.13 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -3.30 | -2.41 | -2.44 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.59 | -0.43 | -0.43 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.11 | -0.10 | 0.04 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | 1.92 | 1.75 | 1.85 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -0.72 | -0.86 | -0.78 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.89 | -1.80 | -1.78 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | -1.21 | -0.39 | -0.40 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -1.05 | -0.09 | -0.26 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.22 | 0.18 | -0.04 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -2.50 | -1.25 | -1.44 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | -0.97 | -0.03 | -0.11 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | -1.29 | 0.01 | -0.14 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 1.09 | 1.81 | 1.74 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | -0.05 | 1.02 | 1.05 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 1.01 | 1.59 | 1.56 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -4.18 | -2.93 | -2.66 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.05 | 1.57 | 2.01 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 0.69 | 1.06 | 1.84 |
| MD | -0.62 | 0.01 | 0.05 | |||||||
| MAD | 1.25 | 0.99 | 1.05 | |||||||
| RMSD | 1.60 | 1.29 | 1.35 | |||||||