Density functional: B1B95
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 | -1.99 | -2.38 | -2.48 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.33 | -2.85 | -3.21 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.18 | -2.39 | -2.55 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -3.30 | -3.15 | -3.46 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.78 | -2.65 | -3.04 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.68 | -3.08 | -3.15 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.82 | -2.88 | -3.52 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.38 | -3.33 | -4.19 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.93 | -3.59 | -3.97 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -3.31 | -3.03 | -3.35 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.90 | -3.19 | -3.02 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -3.06 | -3.04 | -3.28 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -3.58 | -3.44 | -3.88 |
| MD | -2.87 | -3.00 | -3.32 | |||||
| MAD | 2.87 | 3.00 | 3.32 | |||||
| RMSD | 2.95 | 3.02 | 3.35 | |||||