Density functional: PW1PW
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -3.75 | -3.96 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.72 | -6.99 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.31 | -7.05 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.61 | -4.50 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.13 | -6.01 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.99 | -7.19 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.29 | -8.30 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.92 | -9.93 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.80 | -4.58 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.71 | -5.53 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.72 | -5.87 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.34 | -6.30 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.44 | -7.36 |
| MD | -6.37 | -6.43 | |||||
| MAD | 6.37 | 6.43 | |||||
| RMSD | 6.55 | 6.62 | |||||