Density functional: HCTH
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 | -2.39 | -3.01 | -4.71 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.81 | -3.68 | -6.67 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.07 | -3.97 | -6.58 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.54 | -4.36 | -5.76 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.56 | -3.43 | -5.42 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.88 | -4.55 | -6.18 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -5.00 | -5.18 | -7.61 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -6.03 | -5.93 | -8.93 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.06 | -4.56 | -5.60 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -4.05 | -3.64 | -4.71 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.98 | -4.43 | -4.86 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -4.62 | -4.67 | -5.56 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -5.55 | -5.36 | -6.59 |
| MD | -4.12 | -4.37 | -6.09 | |||||
| MAD | 4.12 | 4.37 | 6.09 | |||||
| RMSD | 4.28 | 4.44 | 6.20 | |||||