Density functional: MPW1B95
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 | -1.92 | -1.88 | -1.20 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.32 | -1.41 | -1.69 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -0.29 | -0.46 | -0.29 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -16.33 | -2.18 | -3.55 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -0.15 | 0.70 | 1.12 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 6.22 | 6.51 | 5.75 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.46 | -0.89 | -1.10 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 9.31 | 4.55 | 4.42 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.21 | -1.79 | -2.02 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.15 | -0.78 | -0.54 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.36 | 0.27 | -0.29 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.59 | -0.50 | -0.57 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.93 | -1.57 | -1.40 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.71 | -0.30 | -0.06 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -6.48 | -5.70 | -5.67 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.87 | 2.49 | 2.39 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 0.54 | 1.17 | 1.11 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -8.97 | -7.48 | -7.63 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -4.11 | -4.62 | -4.05 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.16 | -0.34 | -0.31 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -4.42 | -3.17 | -3.05 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 7.70 | 4.55 | 4.81 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -3.49 | -2.65 | -2.61 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.10 | -1.13 | -1.10 |
| MD | -1.63 | -0.69 | -0.73 | |||||
| MAD | 3.87 | 2.38 | 2.36 | |||||
| RMSD | 5.43 | 3.15 | 3.12 | |||||