Density functional: B3LYP-NL
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. | VV10 | ||
|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -3.50 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -5.54 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.91 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.11 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.25 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.40 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.51 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -8.88 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.78 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.32 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.50 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.08 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.07 |
| MD | -5.84 | |||||
| MAD | 5.84 | |||||
| RMSD | 5.99 | |||||