Density functional: PBEhPBE
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 | -0.38 | -0.28 | 1.44 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -14.12 | -8.05 | -7.04 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.17 | -4.39 | -4.11 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -35.36 | -17.90 | -16.16 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -4.84 | -3.76 | -2.36 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 0.74 | 1.11 | 0.32 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -7.91 | -4.71 | -4.29 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 24.68 | 18.75 | 17.33 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.40 | -1.62 | -1.38 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.29 | -0.81 | -0.14 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.33 | -5.55 | -6.17 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.28 | -0.18 | -0.31 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.07 | -1.62 | -1.03 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 1.12 | 1.62 | 2.20 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.99 | -5.01 | -4.53 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 1.21 | 0.76 | 0.68 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -6.85 | -6.07 | -5.98 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.87 | -11.97 | -11.68 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 0.23 | -0.41 | 0.39 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.11 | -0.52 | -0.48 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -12.15 | -10.57 | -9.49 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 13.97 | 10.11 | 9.79 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.52 | -10.46 | -10.06 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.09 | -0.88 | -0.68 |
| MD | -3.77 | -2.60 | -2.24 | |||||
| MAD | 7.28 | 5.30 | 4.92 | |||||
| RMSD | 11.14 | 7.54 | 7.01 | |||||