Density functional: mPWLYP
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 | 3.85 | 3.63 | 5.73 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -28.12 | -21.20 | -19.95 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -6.94 | -7.24 | -7.06 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -62.72 | -43.90 | -40.47 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -17.63 | -16.52 | -15.07 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -6.45 | -6.68 | -6.86 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -15.15 | -11.64 | -10.94 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 40.52 | 33.33 | 32.44 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.91 | -2.17 | -1.82 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -4.35 | -3.86 | -3.10 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -4.51 | -3.92 | -4.29 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | 0.24 | 0.26 | 0.20 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -3.31 | -3.05 | -2.51 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -1.03 | -0.37 | 0.16 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.70 | -4.69 | -4.10 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -0.15 | -0.84 | -0.79 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -17.93 | -17.12 | -16.89 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.60 | -12.55 | -12.19 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 5.05 | 4.63 | 5.23 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.71 | -1.62 | -1.41 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -22.29 | -20.73 | -19.68 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 20.51 | 15.86 | 15.63 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -17.14 | -15.89 | -15.41 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.42 | -1.05 | -0.82 |
| MD | -6.87 | -5.72 | -5.16 | |||||
| MAD | 12.72 | 10.53 | 10.11 | |||||
| RMSD | 19.24 | 15.11 | 14.36 | |||||