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HEAVY28 results

Density functional: PBEh1PBE

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 -1.01 0.14 2.38
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.39 0.34 0.87
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.90 0.07 1.55
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.58 0.18 1.04
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.68 0.25 1.81
6 bih3_hi bih3 hi -1 1 1 1.30 -0.75 0.16 3.50
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.20 0.20 0.51
8 pbh4_2 pbh4 -1 2 1.25 -1.26 -0.04 2.52
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.53 0.24 0.95
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.26 0.07 0.08
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.75 0.17 0.74
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.89 0.30 1.25
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.15 0.32 2.40
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.61 0.25 0.88
15 sbh3_2 sbh3 -1 2 1.28 -1.08 -0.10 2.23
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.01 0.37 0.80
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.32 0.27 0.90
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.01 0.65 1.43
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.04 0.73 1.67
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.19 0.70 1.87
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.27 0.45 1.20
22 teh2_2 teh2 -1 2 0.52 -0.59 0.22 0.99
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.30 0.09 0.33
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.56 0.01 0.75
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.66 0.10 1.08
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.73 0.14 1.52
27 teh2_hi teh2 hi -1 1 1 0.80 -0.54 0.34 0.90
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.08 0.68 1.34
MD -0.55 0.26 1.34
MAD 0.55 0.27 1.34
RMSD 0.65 0.34 1.53