Density functional: B2GPPLYP
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 | -0.18 | -0.33 | -0.40 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.75 | -0.94 | -1.14 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.69 | -1.17 | -1.29 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -0.83 | -0.77 | -0.91 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.33 | -1.27 | -1.45 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.80 | -1.95 | -2.01 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.03 | -2.05 | -2.34 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.33 | -2.32 | -2.69 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -1.23 | -1.09 | -1.25 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -1.69 | -1.57 | -1.71 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -1.91 | -2.02 | -1.96 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.12 | -2.11 | -2.22 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -2.34 | -2.28 | -2.47 |
| MD | -1.48 | -1.53 | -1.68 | |||||
| MAD | 1.48 | 1.53 | 1.68 | |||||
| RMSD | 1.63 | 1.65 | 1.80 | |||||