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HEAVY28 results

Density functional: HSE03

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 -0.91 0.20 2.00
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.32 0.38 0.88
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.81 0.13 1.38
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.50 0.24 0.95
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.58 0.31 1.60
6 bih3_hi bih3 hi -1 1 1 1.30 -0.64 0.26 3.06
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.14 0.24 0.51
8 pbh4_2 pbh4 -1 2 1.25 -1.19 -0.01 2.07
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.45 0.30 0.84
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.22 0.09 0.09
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.69 0.20 0.64
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.82 0.34 1.06
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.06 0.37 2.02
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.52 0.31 0.78
15 sbh3_2 sbh3 -1 2 1.28 -0.99 -0.05 1.92
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.07 0.45 0.84
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.23 0.34 0.87
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.13 0.75 1.43
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.08 0.83 1.62
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.06 0.81 1.76
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.19 0.51 1.21
22 teh2_2 teh2 -1 2 0.52 -0.50 0.29 0.90
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.24 0.13 0.34
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.50 0.06 0.66
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.59 0.15 1.00
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.65 0.19 1.36
27 teh2_hi teh2 hi -1 1 1 0.80 -0.44 0.41 0.83
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.01 0.74 1.37
MD -0.46 0.32 1.21
MAD 0.48 0.32 1.21
RMSD 0.58 0.39 1.36