Density functional: OLYP
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 | -3.26 | 0.02 | 0.29 | ||
| 2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -2.83 | -0.33 | -0.01 |
| 3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -3.15 | -0.13 | 0.20 |
| 4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -1.91 | 0.14 | 0.15 |
| 5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -2.48 | 0.08 | -0.03 |
| 6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -3.46 | -0.53 | -0.38 |
| 7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -0.94 | 0.09 | 0.19 |
| 8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -3.86 | -0.38 | -0.13 | ||
| 9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -1.72 | 0.16 | 0.20 |
| 10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.95 | -0.22 | -0.23 |
| 11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -2.09 | 0.26 | 0.09 |
| 12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -2.57 | 0.47 | 0.05 |
| 13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -3.75 | 0.25 | -0.26 |
| 14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -1.96 | 0.20 | 0.17 |
| 15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -4.01 | -0.74 | 0.26 | ||
| 16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -1.67 | -0.28 | 0.36 |
| 17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -1.86 | -0.10 | 0.35 |
| 18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -2.12 | -0.09 | 0.69 |
| 19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -2.25 | 0.04 | 0.69 |
| 20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -2.51 | 0.05 | 0.63 |
| 21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -3.50 | -0.90 | -0.10 |
| 22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -2.11 | 0.15 | 0.37 | ||
| 23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -1.19 | -0.10 | 0.01 |
| 24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -1.60 | -0.05 | 0.21 |
| 25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -2.73 | -0.34 | 0.03 |
| 26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -2.84 | -0.29 | -0.02 |
| 27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -2.13 | 0.19 | 0.21 |
| 28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -3.33 | -0.60 | 0.01 |
| MD | -2.46 | -0.11 | 0.14 | |||||||
| MAD | 2.46 | 0.26 | 0.23 | |||||||
| RMSD | 2.60 | 0.33 | 0.30 | |||||||