Density functional: mPW1PW91
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 | 4.24 | 6.43 | 6.73 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 3.16 | 5.96 | 6.21 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 6.31 | 7.73 | 7.95 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -1.04 | 0.99 | 1.13 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.90 | 2.28 | 2.26 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -0.94 | -1.35 | -1.13 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.23 | -1.63 | -1.45 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -1.77 | -2.05 | -1.90 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 1.06 | 1.30 | 1.29 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.96 | 4.78 | 5.12 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.34 | 2.42 | 2.39 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 0.47 | 0.29 | -0.26 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.91 | 3.61 | 3.64 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.09 | 6.12 | 6.36 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 3.27 | 6.11 | 6.29 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 5.54 | 7.14 | 7.25 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 2.73 | 5.14 | 5.72 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 5.40 | 6.68 | 6.86 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | 2.42 | 5.26 | 6.48 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 4.96 | 6.19 | 7.69 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 8.89 | 9.81 | 12.20 |
| MD | 2.56 | 3.96 | 4.32 | |||||||
| MAD | 3.03 | 4.44 | 4.78 | |||||||
| RMSD | 3.74 | 5.14 | 5.65 | |||||||