Density functional: PW91P86
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | i1e | i1p | -1 | 1 | 71.01 | 1.26 | 1.48 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -11.31 | -7.91 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.95 | -3.09 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -28.09 | -18.30 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -3.93 | -3.24 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 1.21 | 1.54 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -6.55 | -4.77 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 24.29 | 20.93 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -2.39 | -1.37 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.39 | -1.08 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -7.30 | -6.81 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.22 | -0.18 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.24 | -1.95 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 1.44 | 1.68 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -2.62 | -2.02 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 2.30 | 2.05 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -7.36 | -6.92 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -13.77 | -12.62 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 1.21 | 0.79 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.00 | -0.34 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -11.31 | -10.32 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 11.56 | 9.50 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -10.72 | -10.08 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.37 | -0.71 |
| MD | -2.93 | -2.24 | |||||
| MAD | 6.53 | 5.40 | |||||
| RMSD | 9.75 | 7.78 | |||||