Density functional: PBEh1PBE
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 | 0.70 | 0.65 | 2.05 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -6.28 | -0.72 | 0.15 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | 0.26 | 0.02 | 0.34 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -20.62 | -4.82 | -3.09 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | 1.83 | 2.63 | 3.92 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 5.99 | 5.95 | 5.46 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -3.85 | -1.00 | -0.56 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 11.71 | 6.23 | 4.76 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.31 | -0.75 | -0.51 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.77 | -0.40 | 0.20 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.34 | -0.83 | -1.22 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.42 | -0.31 | -0.43 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -1.56 | -1.25 | -0.62 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.41 | 0.93 | 1.35 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.54 | -4.73 | -4.30 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.70 | 2.27 | 2.09 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -0.12 | 0.55 | 0.65 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.09 | -8.45 | -8.10 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.86 | -2.26 | -1.80 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.46 | -0.19 | -0.15 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -4.86 | -3.60 | -2.60 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 9.01 | 5.32 | 5.12 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -5.33 | -4.39 | -4.06 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.39 | -0.27 | -0.01 |
| MD | -1.39 | -0.39 | -0.06 | |||||
| MAD | 4.14 | 2.44 | 2.23 | |||||
| RMSD | 6.28 | 3.39 | 3.08 | |||||