Density functional: TPSSh
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 | -3.72 | -3.93 | -4.25 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.67 | -6.04 | -6.63 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.71 | -6.80 | -7.22 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -5.45 | -5.28 | -5.63 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.28 | -6.14 | -6.57 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.42 | -6.71 | -6.95 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.53 | -7.96 | -8.31 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.90 | -9.29 | -9.81 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -6.55 | -6.26 | -6.60 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.72 | -6.42 | -6.75 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.99 | -6.08 | -6.12 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.40 | -6.57 | -6.66 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.47 | -7.65 | -7.82 |
| MD | -6.37 | -6.55 | -6.87 | |||||
| MAD | 6.37 | 6.55 | 6.87 | |||||
| RMSD | 6.48 | 6.66 | 6.99 | |||||