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HEAVY28 results

Density functional: M06

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)
1 bih3_2 i bih3 -1 2 1.16 0.08 0.20
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.56 0.69
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.16 -0.05
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.48 -0.40
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.43 -0.35
6 bih3_hi bih3 hi -1 1 1 1.30 -0.19 -0.09
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.43 0.53
8 pbh4_2 pbh4 -1 2 1.25 -0.08 0.11
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.12 -0.01
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.39 -0.24
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.50 -0.36
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.51 -0.38
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.31 -0.20
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.22 -0.11
15 sbh3_2 sbh3 -1 2 1.28 0.17 0.30
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.40 -0.31
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.38 -0.28
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.28 -0.19
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.44 -0.35
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.58 -0.48
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.76 0.91
22 teh2_2 teh2 -1 2 0.52 -0.47 -0.38
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.08 0.01
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.36 -0.27
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.15 -0.06
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.09 0.02
27 teh2_hi teh2 hi -1 1 1 0.80 -0.47 -0.35
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.87 1.00
MD -0.15 -0.04
MAD 0.35 0.31
RMSD 0.41 0.39