Density functional: PKZB
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | bih3_2 i | bih3 | -1 | 2 | 1.16 | -2.17 | -0.54 | ||
2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -1.65 | -0.02 |
3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -1.97 | -0.33 |
4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -1.32 | -0.39 |
5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -1.78 | -0.56 |
6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -2.57 | -0.76 |
7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -0.57 | -0.03 |
8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -2.13 | -0.32 | ||
9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -1.40 | -0.61 |
10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.71 | -0.33 |
11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -1.23 | -0.24 |
12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -1.55 | -0.34 |
13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -2.36 | -0.60 |
14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -1.58 | -0.67 |
15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -2.41 | -0.41 | ||
16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -1.66 | -0.47 |
17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -1.67 | -0.65 |
18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -2.21 | -0.59 |
19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -2.28 | -0.66 |
20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -2.43 | -0.80 |
21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -2.40 | -0.54 |
22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -1.61 | -0.53 | ||
23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -0.75 | -0.17 |
24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -1.03 | -0.28 |
25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -1.70 | -0.41 |
26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -1.80 | -0.47 |
27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -1.73 | -0.71 |
28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -2.37 | -0.51 |
MD | -1.75 | -0.46 | |||||||
MAD | 1.75 | 0.46 | |||||||
RMSD | 1.83 | 0.50 |