Density functional: B3PW91
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 | 3.11 | 6.00 | 6.41 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 1.89 | 5.57 | 5.91 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 5.59 | 7.45 | 7.78 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.28 | 1.35 | 1.55 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.70 | 2.21 | 2.21 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.86 | -1.40 | -1.13 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -0.79 | -1.31 | -1.12 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.20 | -2.49 | -2.37 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.71 | 1.10 | 1.05 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 1.62 | 4.03 | 4.49 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | -0.34 | 2.41 | 2.41 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 1.45 | 1.21 | 0.51 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | -0.29 | 3.29 | 3.34 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 3.08 | 5.75 | 6.08 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.16 | 5.87 | 6.13 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.51 | 6.61 | 6.81 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.46 | 4.63 | 5.37 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.41 | 7.07 | 7.34 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -0.76 | 3.07 | 4.57 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 3.83 | 5.33 | 7.32 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 5.18 | 6.42 | 9.50 |
| MD | 1.68 | 3.53 | 4.01 | |||||||
| MAD | 2.30 | 4.03 | 4.45 | |||||||
| RMSD | 2.83 | 4.56 | 5.16 | |||||||