Density functional: B97-2
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 | -1.16 | -1.69 | -2.43 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.72 | -3.44 | -4.94 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.10 | -3.73 | -4.98 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.26 | -2.08 | -2.81 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.96 | -2.83 | -3.83 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.35 | -3.91 | -4.61 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -4.16 | -4.28 | -5.68 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -4.96 | -4.88 | -6.64 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.62 | -2.17 | -2.81 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.17 | -2.81 | -3.39 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.28 | -3.67 | -3.68 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.72 | -3.73 | -4.24 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.38 | -4.18 | -4.97 |
| MD | -3.14 | -3.34 | -4.23 | |||||
| MAD | 3.14 | 3.34 | 4.23 | |||||
| RMSD | 3.29 | 3.46 | 4.39 | |||||