Density functional: TPSS0
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 | -1.31 | -1.52 | -1.96 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.88 | -3.23 | -4.03 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.80 | -3.82 | -4.50 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.35 | -2.17 | -2.59 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.55 | -3.40 | -3.94 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.68 | -3.91 | -4.33 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -4.32 | -4.65 | -5.21 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -5.17 | -5.48 | -6.17 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.31 | -3.02 | -3.38 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -4.21 | -3.94 | -4.28 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.85 | -3.92 | -4.03 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -4.18 | -4.31 | -4.49 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.89 | -5.03 | -5.27 |
| MD | -3.58 | -3.72 | -4.17 | |||||
| MAD | 3.58 | 3.72 | 4.17 | |||||
| RMSD | 3.72 | 3.87 | 4.30 | |||||