Density functional: B3PW91
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 | -3.39 | -3.75 | -4.23 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.16 | -6.73 | -7.66 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -5.47 | -7.08 | -7.73 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.56 | -4.35 | -4.86 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -5.90 | -5.75 | -6.39 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -6.59 | -7.16 | -7.43 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -7.74 | -8.37 | -8.92 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -9.18 | -9.66 | -10.49 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.87 | -4.45 | -4.95 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -5.66 | -5.22 | -5.74 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -5.60 | -5.83 | -5.83 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.12 | -6.38 | -6.52 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.11 | -7.31 | -7.61 |
| MD | -6.03 | -6.31 | -6.80 | |||||
| MAD | 6.03 | 6.31 | 6.80 | |||||
| RMSD | 6.19 | 6.51 | 7.00 | |||||