Density functional: M05
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 | -11.92 | -12.09 |
| 2 | i2e | i2p | -1 | 1 | 38.50 | -11.83 | -7.98 |
| 3 | i3e | i3p | -1 | 1 | 10.69 | -2.43 | -2.60 |
| 4 | i4e | i4p | -1 | 1 | 69.03 | -40.13 | -29.14 |
| 5 | i5e | i5p | -1 | 1 | 33.08 | -2.91 | -2.48 |
| 6 | i6e | i6p | -1 | 1 | 24.41 | 4.59 | 4.38 |
| 7 | i7e | i7p | -1 | 1 | 17.88 | -6.76 | -4.84 |
| 8 | i8e | i8p | -1 | 1 | 22.04 | 1.96 | -1.80 |
| 9 | i9e | i9p | -1 | 1 | 21.09 | -4.75 | -3.72 |
| 10 | i10e | i10p | -1 | 1 | 6.49 | -3.42 | -3.22 |
| 11 | i11e | i11p | -1 | 1 | 36.90 | 0.49 | 0.75 |
| 12 | i12e | i12p | -1 | 1 | 0.42 | -1.69 | -1.59 |
| 13 | i13e | i13p | -1 | 1 | 33.02 | -2.18 | -2.02 |
| 14 | i14e | i14p | -1 | 1 | 5.32 | -3.30 | -2.92 |
| 15 | i15e | i15p | -1 | 1 | 4.14 | -19.52 | -19.02 |
| 16 | i16e | i16p | -1 | 1 | 23.00 | -1.77 | -2.09 |
| 17 | i17e | i17p | -1 | 1 | 9.83 | 4.02 | 4.47 |
| 18 | i18e | i18p | -1 | 1 | 24.14 | -9.96 | -8.92 |
| 19 | i19e | i19p | -1 | 1 | 18.04 | -7.76 | -7.93 |
| 20 | i20e | i20p | -1 | 1 | 4.97 | 0.64 | 0.17 |
| 21 | i21e | i21p | -1 | 1 | 11.90 | -8.44 | -7.70 |
| 22 | i22e | i22p | 1 | -1 | 0.14 | 12.95 | 10.28 |
| 23 | i23e | i23p | -1 | 1 | 24.61 | -10.13 | -9.53 |
| 24 | i24e | i24p | -1 | 1 | 15.40 | -1.48 | -0.70 |
| MD | -5.24 | -4.59 | |||||
| MAD | 7.29 | 6.26 | |||||
| RMSD | 11.06 | 9.00 | |||||