Density functional: PW6B95
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 | 4.14 | 5.32 | 5.09 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.91 | 4.43 | 4.10 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.06 | 6.84 | 6.72 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.89 | -0.79 | -0.96 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 0.49 | 0.69 | 0.63 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | 0.56 | 0.32 | 0.50 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.64 | -1.83 | -1.68 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.71 | -1.89 | -1.79 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.12 | 0.22 | 0.19 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.86 | 2.83 | 2.68 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 1.52 | 2.65 | 2.31 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.84 | 2.79 | 2.57 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.00 | 1.49 | 1.11 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.93 | 5.05 | 4.81 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.99 | 4.56 | 4.21 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 3.55 | 4.42 | 4.20 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 0.60 | 1.87 | 1.75 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 4.18 | 4.88 | 4.74 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -2.79 | -1.31 | -1.22 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 1.88 | 2.51 | 2.96 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 3.94 | 4.39 | 5.15 |
| MD | 1.60 | 2.35 | 2.29 | |||||||
| MAD | 2.36 | 2.91 | 2.83 | |||||||
| RMSD | 2.83 | 3.44 | 3.36 | |||||||