Density functional: BPBE
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 | -2.27 | 0.15 | 0.88 | ||
2 | bih3_h2o | bih3 | h2o | -1 | 1 | 1 | 2.49 | -2.05 | -0.38 | -0.12 |
3 | bih3_h2s | bih3 | h2s | -1 | 1 | 1 | 1.36 | -2.33 | -0.15 | 0.32 |
4 | bih3_hcl | bih3 | hcl | -1 | 1 | 1 | 0.77 | -1.61 | -0.02 | 0.09 |
5 | bih3_hbr | bih3 | hbr | -1 | 1 | 1 | 0.98 | -1.82 | 0.08 | 0.22 |
6 | bih3_hi | bih3 | hi | -1 | 1 | 1 | 1.30 | -2.04 | -0.21 | 0.57 |
7 | bih3_nh3 | bih3 | nh3 | -1 | 1 | 1 | 0.60 | -0.79 | 0.16 | 0.33 |
8 | pbh4_2 | pbh4 | -1 | 2 | 1.25 | -2.88 | -0.19 | 0.47 | ||
9 | pbh4_bih3 | pbh4 | bih3 | -1 | 1 | 1 | 0.55 | -1.26 | 0.40 | 0.60 |
10 | pbh4_h2o | pbh4 | h2o | -1 | 1 | 1 | 0.36 | -1.00 | -0.29 | -0.36 |
11 | pbh4_hcl | pbh4 | hcl | -1 | 1 | 1 | 0.75 | -1.97 | 0.15 | -0.13 |
12 | pbh4_hbr | pbh4 | hbr | -1 | 1 | 1 | 0.93 | -2.19 | 0.51 | 0.02 |
13 | pbh4_hi | pbh4 | hi | -1 | 1 | 1 | 1.18 | -2.63 | 0.58 | 0.27 |
14 | pbh4_teh2 | pbh4 | teh2 | -1 | 1 | 1 | 0.65 | -1.48 | 0.42 | 0.46 |
15 | sbh3_2 | sbh3 | -1 | 2 | 1.28 | -2.67 | -0.53 | 0.89 | ||
16 | sbh3_h2o | sbh3 | h2o | -1 | 1 | 1 | 1.57 | -1.12 | -0.24 | 0.24 |
17 | sbh3_h2s | sbh3 | h2s | -1 | 1 | 1 | 1.06 | -1.33 | -0.01 | 0.51 |
18 | sbh3_hcl | sbh3 | hcl | -1 | 1 | 1 | 2.02 | -1.13 | 0.27 | 0.87 |
19 | sbh3_hbr | sbh3 | hbr | -1 | 1 | 1 | 1.89 | -1.15 | 0.52 | 1.04 |
20 | sbh3_hi | sbh3 | hi | -1 | 1 | 1 | 1.49 | -1.24 | 0.67 | 1.24 |
21 | sbh3_nh3 | sbh3 | nh3 | -1 | 1 | 1 | 2.84 | -1.98 | -0.24 | 0.46 |
22 | teh2_2 | teh2 | -1 | 2 | 0.52 | -1.63 | 0.16 | 0.55 | ||
23 | teh2_h2o | teh2 | h2o | -1 | 1 | 1 | 0.68 | -1.18 | -0.29 | -0.16 |
24 | teh2_h2s | teh2 | h2s | -1 | 1 | 1 | 0.48 | -1.46 | -0.25 | 0.19 |
25 | teh2_hcl | teh2 | hcl | -1 | 1 | 1 | 1.23 | -2.04 | -0.30 | 0.13 |
26 | teh2_hbr | teh2 | hbr | -1 | 1 | 1 | 1.22 | -2.06 | -0.18 | 0.25 |
27 | teh2_hi | teh2 | hi | -1 | 1 | 1 | 0.80 | -1.51 | 0.49 | 0.58 |
28 | teh2_nh3 | teh2 | nh3 | -1 | 1 | 1 | 3.35 | -1.67 | 0.18 | 0.66 |
MD | -1.73 | 0.05 | 0.39 | |||||||
MAD | 1.73 | 0.29 | 0.45 | |||||||
RMSD | 1.81 | 0.33 | 0.54 |