Density functional: τHCTHhyb
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 | -3.99 | -4.30 | -4.51 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.46 | -6.88 | -7.40 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.43 | -7.48 | -7.84 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.21 | -5.07 | -5.39 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.38 | -6.23 | -6.67 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.97 | -7.27 | -7.47 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.37 | -8.40 | -9.07 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.89 | -9.88 | -10.70 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.93 | -5.62 | -5.97 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.61 | -6.36 | -6.65 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.42 | -6.64 | -6.55 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.02 | -6.99 | -7.25 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -8.19 | -8.07 | -8.48 |
| MD | -6.76 | -6.86 | -7.23 | |||||
| MAD | 6.76 | 6.86 | 7.23 | |||||
| RMSD | 6.90 | 7.00 | 7.39 | |||||