Density functional: TPSS
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 | -5.45 | -5.66 | -6.05 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -7.67 | -8.04 | -8.77 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -7.79 | -8.98 | -9.48 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -7.66 | -7.50 | -7.88 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -8.22 | -8.10 | -8.57 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -8.36 | -8.81 | -8.98 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -9.80 | -10.41 | -10.68 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -11.55 | -12.08 | -12.55 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.88 | -8.57 | -8.93 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -8.49 | -8.13 | -8.54 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -7.50 | -7.63 | -7.66 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -7.96 | -8.23 | -8.26 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -9.28 | -9.53 | -9.66 |
| MD | -8.35 | -8.59 | -8.92 | |||||
| MAD | 8.35 | 8.59 | 8.92 | |||||
| RMSD | 8.46 | 8.72 | 9.05 | |||||