Density functional: mPWPW91
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 | -1.04 | -0.83 | 2.71 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -16.43 | -7.44 | -5.22 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -4.11 | -4.48 | -4.17 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -41.14 | -15.66 | -10.92 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -5.50 | -3.95 | -1.26 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 0.84 | 1.15 | 0.68 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -9.21 | -4.52 | -3.42 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 26.31 | 17.39 | 15.88 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -3.99 | -1.35 | -0.87 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -1.39 | -0.69 | 0.62 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.19 | -5.18 | -5.81 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.19 | -0.06 | -0.30 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.29 | -1.66 | -0.90 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | 0.64 | 1.43 | 2.41 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -3.05 | -1.61 | -0.55 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | 0.69 | 0.04 | 0.23 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -7.67 | -6.57 | -6.21 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -14.29 | -11.42 | -10.90 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | 0.41 | -0.43 | 0.79 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.28 | -0.72 | -0.44 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -12.08 | -9.77 | -7.76 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 15.36 | 9.63 | 9.00 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -11.44 | -9.81 | -8.94 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -2.72 | -0.92 | -0.69 |
| MD | -4.09 | -2.39 | -1.50 | |||||
| MAD | 7.80 | 4.86 | 4.20 | |||||
| RMSD | 12.32 | 6.94 | 5.98 | |||||