Density functional: PBEh1PBE
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 | -3.54 | -3.70 | -3.76 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.12 | -6.34 | -6.54 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.79 | -6.48 | -6.54 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.32 | -4.18 | -4.38 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.45 | -5.29 | -5.55 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.00 | -6.11 | -6.21 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.26 | -7.33 | -7.63 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.65 | -8.76 | -9.12 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.69 | -4.47 | -4.70 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.30 | -5.12 | -5.31 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.16 | -5.23 | -5.20 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.69 | -5.67 | -5.79 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.66 | -6.65 | -6.83 |
| MD | -5.74 | -5.79 | -5.97 | |||||
| MAD | 5.74 | 5.79 | 5.97 | |||||
| RMSD | 5.88 | 5.94 | 6.12 | |||||