Density functional: LC-ωhPBE
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 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.95 | -1.21 | -1.39 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.63 | -3.01 | -3.42 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.33 | -2.27 | -2.57 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.46 | -3.30 | -3.61 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -4.33 | -4.19 | -4.57 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -4.65 | -4.80 | -5.08 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -5.59 | -5.62 | -6.23 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -6.72 | -6.75 | -7.46 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.23 | -4.96 | -5.27 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.60 | -5.42 | -5.64 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.39 | -5.50 | -5.49 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.92 | -5.87 | -6.12 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.89 | -6.81 | -7.16 |
| MD | -4.51 | -4.59 | -4.92 | |||||
| MAD | 4.51 | 4.59 | 4.92 | |||||
| RMSD | 4.87 | 4.88 | 5.21 | |||||