Density functional: BPBE
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 | -7.33 | -7.84 | -8.34 |
| 2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -11.10 | -11.82 | -12.92 |
| 3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -10.29 | -12.33 | -13.04 |
| 4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -9.49 | -9.26 | -9.85 |
| 5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -10.37 | -10.17 | -10.96 |
| 6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -11.13 | -12.06 | -12.15 |
| 7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -13.03 | -13.82 | -14.45 |
| 8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -15.31 | -15.86 | -16.88 |
| 9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -9.69 | -9.15 | -9.79 |
| 10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -9.42 | -8.81 | -9.50 |
| 11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -8.87 | -9.30 | -9.14 |
| 12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -9.51 | -9.84 | -10.00 |
| 13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.03 | -11.21 | -11.63 |
| MD | -10.51 | -10.88 | -11.43 | |||||
| MAD | 10.51 | 10.88 | 11.43 | |||||
| RMSD | 10.68 | 11.10 | 11.67 | |||||