Density functional: PBEhPBE
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 | -0.82 | 0.64 | 2.20 | ||
2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -0.22 | 0.65 | 1.10 |
3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -0.74 | 0.49 | 1.60 |
4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -0.41 | 0.56 | 1.12 |
5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -0.50 | 0.69 | 1.81 |
6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -0.53 | 0.63 | 3.39 |
7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | 0.12 | 0.59 | 0.80 |
8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -1.22 | 0.29 | 2.17 | ||
9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -0.35 | 0.62 | 0.97 |
10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.13 | 0.20 | 0.20 |
11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -0.65 | 0.50 | 0.76 |
12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -0.77 | 0.75 | 1.21 |
13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -0.99 | 0.92 | 2.25 |
14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -0.44 | 0.65 | 0.91 |
15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -0.95 | 0.27 | 2.10 | ||
16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | 0.15 | 0.62 | 0.99 |
17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -0.18 | 0.54 | 0.98 |
18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | 0.22 | 1.03 | 1.62 |
19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | 0.20 | 1.18 | 1.83 |
20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | 0.09 | 1.23 | 2.00 |
21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -0.14 | 0.71 | 1.40 |
22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -0.42 | 0.62 | 1.04 | ||
23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -0.06 | 0.40 | 0.56 |
24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -0.44 | 0.28 | 0.78 |
25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -0.56 | 0.41 | 1.16 |
26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -0.58 | 0.49 | 1.55 |
27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -0.33 | 0.76 | 0.99 |
28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | 0.23 | 1.16 | 1.74 |
MD | -0.37 | 0.64 | 1.40 | |||||||
MAD | 0.44 | 0.64 | 1.40 | |||||||
RMSD | 0.54 | 0.69 | 1.55 |