Density functional: PBE1KCIS
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 | -1.05 | 0.76 | 1.62 | ||
2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -0.48 | 0.60 | 0.95 |
3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -0.92 | 0.60 | 1.30 |
4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -0.51 | 0.67 | 0.91 |
5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -0.66 | 0.79 | 1.44 |
6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -0.92 | 0.50 | 2.60 |
7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -0.08 | 0.47 | 0.55 |
8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -1.31 | 0.52 | 1.67 | ||
9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -0.49 | 0.68 | 0.68 |
10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -0.16 | 0.20 | 0.16 |
11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -0.66 | 0.75 | 0.66 |
12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -0.82 | 1.08 | 0.99 |
13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -1.18 | 1.20 | 1.73 |
14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -0.56 | 0.75 | 0.65 |
15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -1.20 | 0.30 | 1.61 | ||
16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -0.05 | 0.49 | 0.86 |
17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -0.32 | 0.54 | 0.81 |
18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -0.11 | 0.86 | 1.31 |
19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -0.16 | 1.02 | 1.42 |
20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -0.31 | 1.07 | 1.47 |
21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -0.60 | 0.44 | 1.06 |
22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -0.54 | 0.72 | 0.79 | ||
23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -0.17 | 0.39 | 0.46 |
24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -0.47 | 0.39 | 0.64 |
25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -0.68 | 0.52 | 0.99 |
26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -0.75 | 0.59 | 1.25 |
27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -0.52 | 0.84 | 0.71 |
28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -0.40 | 0.75 | 1.23 |
MD | -0.57 | 0.66 | 1.09 | |||||||
MAD | 0.57 | 0.66 | 1.09 | |||||||
RMSD | 0.67 | 0.70 | 1.20 |