Density functional: BP86
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 | -8.28 | -8.65 | -8.95 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -12.05 | -12.62 | -13.28 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -11.72 | -13.37 | -13.66 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -10.32 | -10.12 | -10.54 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -11.31 | -11.16 | -11.68 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -12.24 | -12.93 | -12.92 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -14.52 | -15.23 | -15.51 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -16.98 | -17.54 | -18.12 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -10.68 | -10.26 | -10.74 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -10.41 | -9.93 | -10.46 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -9.84 | -10.12 | -10.00 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -10.68 | -10.98 | -11.00 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -12.29 | -12.52 | -12.73 |
| MD | -11.64 | -11.96 | -12.28 | |||||
| MAD | 11.64 | 11.96 | 12.28 | |||||
| RMSD | 11.83 | 12.18 | 12.51 | |||||