Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 1e | 1p1 | me | -1 | 1 | 1 | 23.43 | 8.09 | 9.29 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 6.56 | 8.04 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 11.67 | 12.53 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | 5.36 | 6.53 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | -0.12 | 0.12 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -2.05 | -2.14 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.37 | -1.45 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -3.87 | -3.96 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | -1.33 | -1.16 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 4.56 | 5.61 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 4.17 | 5.22 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 4.40 | 4.09 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 4.79 | 6.20 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 8.59 | 9.70 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 7.68 | 9.19 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 9.37 | 10.24 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 4.78 | 6.17 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 13.28 | 13.99 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 0.74 | 2.67 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 8.48 | 9.65 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 4.02 | 5.38 |
| MD | 4.66 | 5.52 | |||||||
| MAD | 5.49 | 6.35 | |||||||
| RMSD | 6.49 | 7.35 | |||||||