Density functional: PBEhPBE
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 | -8.35 | -8.62 | -8.65 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -11.62 | -11.98 | -12.18 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -11.49 | -12.38 | -12.42 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -10.12 | -10.00 | -10.21 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -10.42 | -10.30 | -10.57 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -11.15 | -11.43 | -11.44 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -13.26 | -13.29 | -13.72 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -15.59 | -15.57 | -16.15 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -10.59 | -10.33 | -10.62 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -9.68 | -9.47 | -9.70 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -9.01 | -9.22 | -9.07 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -9.72 | -9.69 | -9.85 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.29 | -11.18 | -11.49 |
| MD | -10.95 | -11.03 | -11.24 | |||||
| MAD | 10.95 | 11.03 | 11.24 | |||||
| RMSD | 11.09 | 11.19 | 11.41 | |||||