Density functional: B97-1
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 | -2.53 | -2.90 | -2.97 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -4.16 | -4.68 | -4.95 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -3.93 | -5.05 | -5.12 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.00 | -2.89 | -3.15 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.26 | -3.18 | -3.51 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.80 | -4.19 | -4.22 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -4.80 | -4.90 | -5.40 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -5.72 | -5.67 | -6.43 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.12 | -2.83 | -3.17 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.03 | -2.79 | -3.07 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.13 | -3.40 | -3.24 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.60 | -3.63 | -3.79 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -4.26 | -4.15 | -4.51 |
| MD | -3.72 | -3.87 | -4.12 | |||||
| MAD | 3.72 | 3.87 | 4.12 | |||||
| RMSD | 3.81 | 3.98 | 4.25 | |||||