Density functional: τHCTH
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 | -5.08 | -5.79 | -6.27 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.74 | -8.90 | -9.83 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -7.53 | -9.75 | -10.32 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -7.40 | -7.21 | -7.89 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -8.68 | -8.58 | -9.46 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -9.28 | -9.73 | -10.45 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -11.28 | -11.50 | -12.72 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -13.39 | -13.45 | -14.98 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.16 | -7.68 | -8.32 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -8.90 | -8.57 | -9.08 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -8.47 | -8.76 | -8.83 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -9.39 | -9.45 | -9.87 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.01 | -10.92 | -11.57 |
| MD | -8.95 | -9.25 | -9.97 | |||||
| MAD | 8.95 | 9.25 | 9.97 | |||||
| RMSD | 9.17 | 9.44 | 10.19 | |||||