Density functional: rPW86PBE
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 | 3.31 | 2.98 | 5.17 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -23.15 | -16.81 | -15.60 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -7.20 | -7.48 | -7.32 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -52.08 | -34.98 | -31.48 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -13.54 | -12.55 | -11.12 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -5.40 | -5.71 | -5.72 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -12.49 | -9.29 | -8.59 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 34.39 | 27.72 | 27.08 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.43 | -1.91 | -1.49 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -2.96 | -2.51 | -1.77 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -4.40 | -3.89 | -4.18 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.03 | -0.03 | -0.06 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.58 | -2.40 | -1.85 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -0.23 | 0.37 | 0.88 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -10.43 | -9.53 | -8.93 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.11 | -0.57 | -0.42 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -14.06 | -13.31 | -13.08 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.48 | -11.64 | -11.26 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 3.27 | 2.93 | 3.46 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.71 | -1.57 | -1.32 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -19.86 | -18.48 | -17.40 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 18.74 | 14.41 | 14.25 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -16.01 | -14.87 | -14.40 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.57 | -0.32 | -0.12 |
| MD | -5.99 | -4.98 | -4.39 | |||||
| MAD | 10.98 | 9.01 | 8.62 | |||||
| RMSD | 16.35 | 12.64 | 11.92 | |||||