Density functional: PBE1KCIS
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 | -1.69 | -1.18 | 1.01 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -10.51 | -3.70 | -2.24 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -1.14 | -1.41 | -1.06 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -30.28 | -11.08 | -8.03 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -1.25 | 0.25 | 1.93 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 4.90 | 5.59 | 4.66 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -5.98 | -2.31 | -1.73 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 14.64 | 7.80 | 6.73 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.94 | -0.80 | -0.55 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -0.26 | 0.41 | 1.24 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -1.53 | -0.52 | -1.29 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.49 | -0.46 | -0.56 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -0.50 | 0.11 | 0.73 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.79 | 1.33 | 2.12 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -7.86 | -6.61 | -5.98 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.56 | 2.13 | 2.21 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -1.66 | -0.81 | -0.60 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -10.97 | -8.55 | -8.47 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -2.22 | -3.10 | -1.85 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.52 | -0.18 | -0.03 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -7.82 | -5.74 | -4.45 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 11.21 | 7.16 | 6.49 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -7.56 | -6.20 | -5.77 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.40 | -0.05 | 0.10 |
| MD | -2.56 | -1.16 | -0.64 | |||||
| MAD | 5.45 | 3.23 | 2.91 | |||||
| RMSD | 8.57 | 4.54 | 3.90 | |||||