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HEAVY28 results

Density functional: HSE06

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 -0.96 -0.57 0.51
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.36 0.08 0.38
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.85 -0.41 0.27
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.53 -0.27 0.21
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.62 -0.35 0.29
6 bih3_hi bih3 hi -1 1 1 1.30 -0.67 -0.41 0.53
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.17 0.14 0.39
8 pbh4_2 pbh4 -1 2 1.25 -1.22 -0.62 0.33
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.48 -0.14 0.45
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.24 0.07 0.08
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.72 -0.21 0.08
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.85 -0.31 0.12
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.09 -0.57 0.20
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.56 -0.16 0.38
15 sbh3_2 sbh3 -1 2 1.28 -1.03 -0.60 0.53
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.02 0.28 0.57
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.28 0.06 0.56
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.06 0.35 0.89
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.03 0.35 0.97
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.10 0.25 1.01
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.22 0.29 0.72
22 teh2_2 teh2 -1 2 0.52 -0.54 -0.19 0.48
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.27 -0.01 0.19
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.53 -0.29 0.23
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.62 -0.25 0.26
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.68 -0.31 0.32
27 teh2_hi teh2 hi -1 1 1 0.80 -0.48 -0.03 0.50
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.02 0.49 0.87
MD -0.50 -0.12 0.44
MAD 0.51 0.29 0.44
RMSD 0.61 0.33 0.51