Density functional: PBE
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 | -8.63 | -8.73 | -9.15 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -12.29 | -12.51 | -13.21 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -11.99 | -12.76 | -13.37 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -10.58 | -10.44 | -10.78 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -11.10 | -10.99 | -11.41 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -12.01 | -12.20 | -12.53 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -14.35 | -14.77 | -15.08 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -16.87 | -17.28 | -17.70 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -10.73 | -10.52 | -10.79 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -9.96 | -9.72 | -10.01 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -9.39 | -9.40 | -9.54 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -10.27 | -10.44 | -10.52 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.90 | -12.12 | -12.21 |
| MD | -11.54 | -11.68 | -12.02 | |||||
| MAD | 11.54 | 11.68 | 12.02 | |||||
| RMSD | 11.73 | 11.90 | 12.24 | |||||