Density functional: PW91
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -8.73 | -8.96 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -12.60 | -13.02 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -12.39 | -13.14 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -10.68 | -10.74 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -11.52 | -11.64 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -12.49 | -12.72 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -14.92 | -15.32 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -17.57 | -18.08 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -10.89 | -10.91 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -10.41 | -10.42 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -9.85 | -9.90 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -10.73 | -10.85 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -12.49 | -12.67 |
| MD | -11.94 | -12.18 | |||||
| MAD | 11.94 | 12.18 | |||||
| RMSD | 12.15 | 12.41 | |||||