Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | bih3_2 i | bih3 | -1 | 2 | 1.16 | 0.39 | 0.50 | ||
2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | 0.01 | 0.14 |
3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | 0.15 | 0.27 |
4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | 0.18 | 0.12 |
5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | 0.23 | 0.06 |
6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -0.02 | -0.01 |
7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | 0.42 | 0.55 |
8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | 0.04 | 0.18 | ||
9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | 0.38 | 0.44 |
10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.14 | -0.13 |
11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | 0.17 | 0.02 |
12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | 0.37 | 0.02 |
13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | 0.42 | -0.05 |
14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | 0.38 | 0.37 |
15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -0.09 | 0.53 | ||
16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -0.15 | 0.29 |
17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | 0.10 | 0.44 |
18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | 0.07 | 0.58 |
19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | 0.25 | 0.68 |
20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | 0.34 | 0.73 |
21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -0.07 | 0.46 |
22 | teh2_2 | teh2 | -1 | 2 | 0.52 | 0.28 | 0.44 | ||
23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | 0.04 | 0.14 |
24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | 0.07 | 0.26 |
25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | 0.00 | 0.18 |
26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | 0.07 | 0.18 |
27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | 0.41 | 0.44 |
28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | 0.21 | 0.59 |
MD | 0.16 | 0.30 | |||||||
MAD | 0.19 | 0.31 | |||||||
RMSD | 0.24 | 0.38 |