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HEAVY28 results

Density functional: PW91

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(BJ)
1 bih3_2 i bih3 -1 2 1.16 -0.68 -0.02
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.05 0.45
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.57 0.04
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.23 0.14
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.34 0.07
6 bih3_hi bih3 hi -1 1 1 1.30 -0.41 0.07
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.27 0.64
8 pbh4_2 pbh4 -1 2 1.25 -1.03 -0.25
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.20 0.24
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 0.06 0.31
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.43 0.03
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.57 -0.08
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.81 -0.22
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.28 0.19
15 sbh3_2 sbh3 -1 2 1.28 -0.80 0.00
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.35 0.73
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.01 0.49
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.42 0.90
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.38 0.89
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.27 0.82
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.01 0.68
22 teh2_2 teh2 -1 2 0.52 -0.24 0.30
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.12 0.44
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.27 0.15
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.38 0.13
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.42 0.09
27 teh2_hi teh2 hi -1 1 1 0.80 -0.16 0.37
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.35 0.97
MD -0.20 0.31
MAD 0.36 0.35
RMSD 0.44 0.46