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HEAVY28 results

Density functional: M06L

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 -0.48 -0.42
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.26 0.29
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.46 -0.42
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.78 -0.73
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.75 -0.70
6 bih3_hi bih3 hi -1 1 1 1.30 -0.67 -0.61
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.11 -0.08
8 pbh4_2 pbh4 -1 2 1.25 -0.23 -0.16
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.59 -0.53
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.63 -0.58
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.60 -0.55
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.66 -0.61
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.60 -0.55
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.60 -0.54
15 sbh3_2 sbh3 -1 2 1.28 -0.30 -0.26
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.85 -0.81
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.78 -0.73
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.72 -0.67
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.94 -0.89
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.99 -0.93
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.38 0.42
22 teh2_2 teh2 -1 2 0.52 -0.76 -0.72
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.26 -0.23
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.51 -0.47
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.39 -0.37
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.37 -0.34
27 teh2_hi teh2 hi -1 1 1 0.80 -0.72 -0.69
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.41 0.44
MD -0.49 -0.44
MAD 0.56 0.53
RMSD 0.61 0.57