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 | i1e | i1p | -1 | 1 | 71.01 | -1.54 | -1.08 | 3.84 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -14.79 | -5.66 | -2.26 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.61 | -2.94 | -2.41 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -39.10 | -13.10 | -5.67 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -3.89 | -2.03 | 1.57 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 3.29 | 4.10 | 3.35 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -8.21 | -3.37 | -1.74 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 20.14 | 11.10 | 9.66 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.67 | -0.92 | 0.04 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.57 | 0.24 | 2.02 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -2.82 | -1.52 | -2.35 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.34 | -0.24 | -0.49 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -0.79 | -0.03 | 1.20 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.70 | 1.42 | 2.87 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -7.14 | -5.54 | -3.89 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.78 | 1.12 | 1.86 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -4.42 | -3.25 | -2.68 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -12.28 | -9.23 | -8.61 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.20 | -2.30 | -0.29 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.50 | -0.42 | -0.06 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -10.30 | -7.70 | -4.64 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 14.00 | 8.41 | 7.22 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -9.49 | -7.77 | -6.60 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.14 | -0.34 | -0.06 |
| MD | -3.54 | -1.71 | -0.34 | |||||
| MAD | 6.91 | 3.91 | 3.14 | |||||
| RMSD | 11.00 | 5.39 | 4.11 | |||||