Density functional: X3LYP
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 | N3H5_1 | N3H5_2 | -1 | 1 | 0.90 | 0.05 | 0.26 | 0.12 |
| 2 | N3H5_1 | N3H5_3 | -1 | 1 | 5.29 | -0.14 | 0.17 | -0.01 |
| 3 | N4H6_1 | N4H6_2 | -1 | 1 | 0.13 | 0.48 | 0.72 | 0.53 |
| 4 | N4H6_1 | N4H6_3 | -1 | 1 | 2.33 | 0.71 | 1.13 | 0.82 |
| 5 | N3P3H12_1 | N3P3H12_2 | -1 | 1 | 12.16 | 0.19 | 0.28 | 0.19 |
| 6 | SI5H12_1 | SI5H12_2 | -1 | 1 | 0.10 | -0.59 | -0.22 | 0.16 |
| 7 | SI5H12_1 | SI5H12_3 | -1 | 1 | 1.03 | 0.11 | 0.01 | -0.13 |
| 8 | SI5H12_1 | SI5H12_4 | -1 | 1 | 3.51 | 0.33 | -0.34 | -0.21 |
| 9 | SI6H12_1 | SI6H12_2 | -1 | 1 | 1.69 | 0.54 | 0.41 | -0.32 |
| 10 | P7H7_1 | P7H7_2 | -1 | 1 | 1.40 | 0.20 | 0.62 | 0.09 |
| 11 | S4O4_1 | S4O4_2 | -1 | 1 | 4.39 | 0.26 | 0.02 | -0.19 |
| 12 | S8_1 | S8_2 | -1 | 1 | 9.16 | 2.11 | 1.55 | -0.26 |
| 13 | H2S2O7_1 | H2S2O7_2 | -1 | 1 | 0.55 | 0.09 | -0.01 | 0.04 |
| 14 | H2S2O7_1 | H2S2O7_3 | -1 | 1 | 3.55 | -0.66 | -0.51 | -0.22 |
| 15 | H4P2O7_1 | H4P2O7_2 | -1 | 1 | 1.33 | -0.06 | -0.14 | -0.13 |
| 16 | H4P2O7_1 | H4P2O7_3 | -1 | 1 | 3.66 | -0.77 | -1.02 | -0.52 |
| 17 | H4P2O7_1 | H4P2O7_4 | -1 | 1 | 4.35 | -1.79 | -1.46 | -0.86 |
| MD | 0.06 | 0.09 | -0.05 | |||||
| MAD | 0.53 | 0.52 | 0.28 | |||||
| RMSD | 0.78 | 0.71 | 0.37 | |||||