Density functional: PBE0
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 | -0.64 | -0.81 | 0.84 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -5.43 | 0.35 | 1.21 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.79 | 0.52 | 0.70 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -19.38 | -3.41 | -1.23 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 2.84 | 3.67 | 4.89 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 6.71 | 6.46 | 6.34 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.41 | -0.50 | 0.00 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 10.35 | 4.48 | 3.79 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.51 | -1.01 | -0.81 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.52 | -0.15 | 0.49 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.57 | -1.12 | -1.39 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.49 | -0.42 | -0.51 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.54 | -1.31 | -0.89 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.41 | 0.97 | 1.37 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.62 | -2.80 | -2.34 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.67 | 2.14 | 2.15 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 0.80 | 1.46 | 1.65 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.19 | -8.51 | -8.25 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.44 | -2.76 | -2.28 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.62 | -0.13 | 0.04 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -3.62 | -2.37 | -1.51 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 8.37 | 4.45 | 4.38 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -4.63 | -3.62 | -3.25 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.60 | -0.45 | -0.30 |
| MD | -1.17 | -0.20 | 0.21 | |||||
| MAD | 3.96 | 2.24 | 2.11 | |||||
| RMSD | 5.87 | 3.07 | 2.93 | |||||