Density functional: B3LYP
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 | -1.75 | -2.06 | -2.61 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.67 | -3.16 | -4.21 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -2.53 | -3.85 | -4.77 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.58 | -2.37 | -2.91 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -3.06 | -2.89 | -3.60 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -3.55 | -3.88 | -4.43 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -4.42 | -4.76 | -5.59 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -5.27 | -5.54 | -6.56 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.48 | -3.11 | -3.58 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.73 | -3.39 | -3.82 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -3.77 | -3.91 | -4.02 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -4.27 | -4.39 | -4.68 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -5.01 | -5.10 | -5.50 |
| MD | -3.54 | -3.72 | -4.33 | |||||
| MAD | 3.54 | 3.72 | 4.33 | |||||
| RMSD | 3.68 | 3.85 | 4.46 | |||||