Density functional: OPBE
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 | bih3_2 i | bih3 | -1 | 2 | 1.16 | -3.35 | 0.16 | 0.31 | ||
| 2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -3.43 | -0.84 | -0.54 |
| 3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -3.40 | -0.20 | 0.05 |
| 4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -2.14 | 0.06 | -0.03 |
| 5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -2.65 | 0.09 | -0.20 |
| 6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -3.40 | -0.39 | -0.40 |
| 7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -1.13 | -0.02 | 0.12 |
| 8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -3.94 | -0.24 | -0.06 | ||
| 9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -1.78 | 0.28 | 0.27 |
| 10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -1.17 | -0.39 | -0.38 |
| 11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -2.33 | 0.24 | -0.03 |
| 12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -2.77 | 0.56 | -0.05 |
| 13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -3.83 | 0.49 | -0.29 |
| 14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -2.09 | 0.26 | 0.16 |
| 15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -4.08 | -0.67 | 0.36 | ||
| 16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -1.87 | -0.51 | 0.20 |
| 17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -1.91 | -0.06 | 0.44 |
| 18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -2.06 | -0.01 | 0.80 |
| 19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -2.12 | 0.23 | 0.88 |
| 20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -2.29 | 0.37 | 0.92 |
| 21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -3.72 | -1.06 | -0.17 |
| 22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -2.24 | 0.20 | 0.40 | ||
| 23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -1.55 | -0.39 | -0.25 |
| 24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -1.75 | -0.08 | 0.20 |
| 25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -2.94 | -0.41 | -0.07 |
| 26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -3.00 | -0.30 | -0.11 |
| 27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -2.19 | 0.33 | 0.33 |
| 28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -3.53 | -0.73 | -0.07 |
| MD | -2.60 | -0.11 | 0.10 | |||||||
| MAD | 2.60 | 0.34 | 0.29 | |||||||
| RMSD | 2.73 | 0.42 | 0.38 | |||||||