Density functional: MPW1KCIS
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 | 7.10 | 7.87 |
| 2 | 1e | 1p2 | 1p3 | -1 | 1 | 1 | 26.66 | 2.51 | 6.19 | 6.94 |
| 3 | 2e | 2p1 | me | -1 | 1 | 1 | 24.74 | 8.15 | 9.93 | 10.48 |
| 4 | 2e | 2p2 | 2p3 | -1 | 1 | 1 | 59.44 | -0.23 | 2.20 | 2.68 |
| 5 | 3e | 3p1 | 3p2 | -1 | 1 | 1 | 57.93 | 1.99 | 2.42 | 2.32 |
| 6 | 3e | 3int1 | -1 | 1 | 36.56 | -1.00 | -1.66 | -1.17 | ||
| 7 | 3e | 3int2 | -1 | 1 | 17.91 | -1.10 | -1.67 | -1.35 | ||
| 8 | 3e | 3int3 | -1 | 1 | 16.80 | -2.98 | -3.37 | -2.72 | ||
| 9 | 3e | 3p2 | 3p3 | -1 | 1 | 1 | 49.85 | 0.78 | 1.04 | 1.26 |
| 10 | 4e | 4p | me | -1 | 1 | 1 | 45.16 | 2.73 | 5.12 | 5.83 |
| 11 | 5e | 5p | me | -1 | 1 | 1 | 22.24 | 0.50 | 3.28 | 3.34 |
| 12 | 6e | 6int | -1 | 1 | -6.72 | 2.34 | 2.24 | 1.22 | ||
| 13 | 6e | 6p1 | ethylene | -1 | 1 | 1 | 21.21 | 0.53 | 4.07 | 4.30 |
| 14 | 6e | 6p3 | me | -1 | 1 | 1 | 22.03 | 4.35 | 7.03 | 7.71 |
| 15 | 6e | 1p2 | pr | -1 | 1 | 1 | 28.12 | 2.99 | 6.69 | 7.32 |
| 16 | 7e | 7p1 | 7p2 | -1 | 1 | 1 | -0.73 | 4.41 | 6.46 | 6.76 |
| 17 | 7e | 7p3 | 7p4 | -1 | 1 | 1 | 50.66 | 1.36 | 4.43 | 5.88 |
| 18 | 7e | 7p5 | 7p6 | -1 | 1 | 1 | 30.38 | 7.01 | 8.65 | 9.11 |
| 19 | 8e | 8p1 | ethylene | -1 | 1 | 1 | 49.73 | -0.48 | 3.09 | 5.54 |
| 20 | 9e | 9p1 | 9p2 | -1 | 1 | 1 | 32.81 | 5.18 | 6.59 | 9.66 |
| 21 | 10e | 10p1 | 10p2 | -1 | 1 | 1 | 126.56 | 2.70 | 3.78 | 8.44 |
| MD | 2.19 | 3.98 | 4.83 | |||||||
| MAD | 2.74 | 4.62 | 5.33 | |||||||
| RMSD | 3.47 | 5.22 | 6.10 | |||||||