Density functional: PBE1KCIS
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 | -3.53 | -3.93 | -3.99 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.55 | -6.12 | -6.39 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.05 | -6.28 | -6.32 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.37 | -4.24 | -4.52 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -4.69 | -4.60 | -4.94 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -5.34 | -5.77 | -5.78 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -6.61 | -6.73 | -7.25 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -7.90 | -7.83 | -8.63 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.51 | -4.18 | -4.55 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -4.45 | -4.18 | -4.49 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -4.50 | -4.79 | -4.61 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -5.12 | -5.15 | -5.32 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -6.03 | -5.90 | -6.29 |
| MD | -5.20 | -5.36 | -5.62 | |||||
| MAD | 5.20 | 5.36 | 5.62 | |||||
| RMSD | 5.31 | 5.48 | 5.76 | |||||