Density functional: BP86
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 | 0.35 | -0.03 | 3.28 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -17.09 | -6.57 | -5.63 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.17 | -4.57 | -4.27 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -41.31 | -13.02 | -10.35 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -6.20 | -4.25 | -2.30 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 0.33 | 0.48 | -0.16 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.35 | -3.88 | -3.45 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 27.82 | 16.60 | 16.27 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.86 | -1.34 | -0.77 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.73 | -0.79 | 0.14 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.85 | -5.67 | -6.53 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.10 | -0.18 | -0.19 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.44 | -1.99 | -1.12 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.71 | 1.55 | 2.42 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.21 | -1.57 | -0.86 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.92 | -0.18 | 0.07 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -8.64 | -7.24 | -7.20 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.21 | -10.98 | -10.70 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 1.21 | 0.33 | 1.41 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.34 | -1.02 | -0.60 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -12.86 | -10.22 | -8.85 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 15.45 | 8.67 | 8.69 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.76 | -9.73 | -9.29 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.76 | -0.77 | -0.52 |
| MD | -4.14 | -2.35 | -1.69 | |||||
| MAD | 8.07 | 4.65 | 4.38 | |||||
| RMSD | 12.63 | 6.57 | 6.16 | |||||