Density functional: MPW2PLYP
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 | 4.63 | 4.64 | 5.37 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -9.85 | -6.46 | -6.14 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.54 | -1.66 | -1.59 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -24.04 | -14.26 | -13.85 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -4.89 | -4.32 | -3.80 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 0.45 | 0.62 | 0.20 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.49 | -3.71 | -3.59 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 17.39 | 14.10 | 13.70 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -0.85 | 0.13 | 0.08 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.00 | -1.74 | -1.46 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -0.89 | -0.47 | -0.81 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.13 | 0.20 | 0.13 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -0.86 | -0.61 | -0.50 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.84 | -0.55 | -0.31 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.00 | -4.47 | -4.31 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.65 | 1.39 | 1.34 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -6.06 | -5.63 | -5.59 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -5.73 | -4.70 | -4.66 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 1.61 | 1.28 | 1.70 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.15 | -0.51 | -0.49 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -9.04 | -8.20 | -7.92 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.61 | 7.42 | 7.35 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -6.53 | -5.96 | -5.77 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -0.84 | -0.16 | -0.10 |
| MD | -2.05 | -1.40 | -1.29 | |||||
| MAD | 5.00 | 3.88 | 3.78 | |||||
| RMSD | 7.58 | 5.55 | 5.42 | |||||