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HEAVY28 results

Density functional: PW91P86

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 -0.16 0.73
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.58 1.11
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.01 0.74
4 bih3_hcl bih3 hcl -1 1 1 0.77 0.14 0.73
5 bih3_hbr bih3 hbr -1 1 1 0.98 0.11 0.83
6 bih3_hi bih3 hi -1 1 1 1.30 0.16 0.85
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.52 0.80
8 pbh4_2 pbh4 -1 2 1.25 -0.48 0.42
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 0.13 0.70
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 0.33 0.51
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.04 0.66
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.12 0.81
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.21 0.96
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 0.11 0.75
15 sbh3_2 sbh3 -1 2 1.28 -0.22 0.52
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.74 1.02
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 0.35 0.78
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.90 1.38
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.87 1.45
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.77 1.45
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.67 1.18
22 teh2_2 teh2 -1 2 0.52 0.06 0.68
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.44 0.71
24 teh2_h2s teh2 h2s -1 1 1 0.48 0.03 0.45
25 teh2_hcl teh2 hcl -1 1 1 1.23 0.10 0.69
26 teh2_hbr teh2 hbr -1 1 1 1.22 0.04 0.69
27 teh2_hi teh2 hi -1 1 1 0.80 0.22 0.88
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 1.01 1.57
MD 0.25 0.86
MAD 0.34 0.86
RMSD 0.45 0.91