Density functional: PBE0
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 | -3.76 | -3.89 | -4.15 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.65 | -6.87 | -7.35 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.18 | -6.90 | -7.30 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.67 | -4.52 | -4.80 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.95 | -5.80 | -6.16 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.64 | -6.75 | -7.03 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.07 | -8.28 | -8.65 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.58 | -9.82 | -10.27 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.78 | -4.56 | -4.81 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.46 | -5.26 | -5.49 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.42 | -5.44 | -5.51 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.07 | -6.14 | -6.26 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.13 | -7.23 | -7.38 |
| MD | -6.18 | -6.27 | -6.55 | |||||
| MAD | 6.18 | 6.27 | 6.55 | |||||
| RMSD | 6.35 | 6.46 | 6.75 | |||||