Density functional: revTPSSh
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 | -2.28 | -2.48 | -2.73 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.01 | -2.31 | -2.83 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.94 | -2.82 | -3.23 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.68 | -4.52 | -4.83 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.97 | -3.80 | -4.21 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.12 | -3.28 | -3.56 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.48 | -3.64 | -4.14 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.98 | -4.15 | -4.74 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -6.53 | -6.26 | -6.57 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.67 | -5.43 | -5.70 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -4.45 | -4.53 | -4.56 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -4.52 | -4.55 | -4.73 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -5.18 | -5.21 | -5.47 |
| MD | -3.99 | -4.08 | -4.41 | |||||
| MAD | 3.99 | 4.08 | 4.41 | |||||
| RMSD | 4.21 | 4.23 | 4.54 | |||||