Density functional: PW91P86
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 | 9.44 | 10.52 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 7.80 | 9.19 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 12.66 | 13.34 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 6.76 | 7.67 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 3.12 | 3.28 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.05 | -2.30 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.86 | -1.08 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -4.00 | -4.14 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.79 | 1.88 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 5.38 | 6.28 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 5.19 | 6.24 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 3.56 | 3.53 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 5.23 | 6.58 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 9.88 | 10.89 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 8.83 | 10.23 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 10.66 | 11.43 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 5.78 | 6.93 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 15.00 | 15.62 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 1.67 | 3.02 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 10.00 | 10.53 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 5.15 | 5.55 |
| MD | 5.76 | 6.44 | |||||||
| MAD | 6.42 | 7.15 | |||||||
| RMSD | 7.44 | 8.17 | |||||||