Density functional: PW91P86
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 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -9.98 | -10.18 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -14.15 | -14.42 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -14.29 | -14.87 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -11.85 | -11.79 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -12.89 | -12.85 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -14.24 | -14.45 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -16.90 | -16.94 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -20.04 | -19.99 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -12.13 | -11.97 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -11.68 | -11.55 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -11.17 | -11.31 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -12.15 | -12.17 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -14.23 | -14.16 |
| MD | -13.52 | -13.59 | |||||
| MAD | 13.52 | 13.59 | |||||
| RMSD | 13.75 | 13.83 | |||||