Density functional: revTPSS
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 | -3.60 | -3.57 | -1.40 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -14.04 | -7.10 | -5.83 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -3.15 | -3.45 | -3.28 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -35.94 | -16.33 | -13.60 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -6.56 | -5.47 | -3.82 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | -3.20 | -3.16 | -3.48 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -8.01 | -4.44 | -3.77 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 23.88 | 16.98 | 16.03 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -5.11 | -3.14 | -2.97 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -5.12 | -4.62 | -3.78 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | -6.18 | -5.49 | -5.93 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -0.04 | 0.07 | -0.09 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -6.32 | -5.91 | -5.50 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -3.03 | -2.39 | -1.81 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -5.57 | -4.51 | -3.89 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -2.05 | -2.58 | -2.57 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | -4.99 | -4.16 | -3.92 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -12.22 | -10.10 | -9.80 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -1.83 | -2.37 | -1.60 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | -0.22 | -1.03 | -0.85 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -8.48 | -6.81 | -5.70 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 13.58 | 9.05 | 8.77 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -9.40 | -8.17 | -7.62 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -3.88 | -2.49 | -2.33 |
| MD | -4.64 | -3.38 | -2.86 | |||||
| MAD | 7.77 | 5.56 | 4.93 | |||||
| RMSD | 11.01 | 6.91 | 6.23 | |||||