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HEAVY28 results

Density functional: LC-ωhPBE

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 -1.45 0.05 0.60
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.79 0.14 0.27
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.32 -0.07 0.28
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.97 0.00 0.07
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.11 0.10 0.26
6 bih3_hi bih3 hi -1 1 1 1.30 -1.30 -0.07 0.65
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.71 -0.23 -0.11
8 pbh4_2 pbh4 -1 2 1.25 -1.47 0.08 0.74
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.93 0.02 0.15
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.51 -0.14 -0.17
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.04 0.10 0.03
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.20 0.30 0.16
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.53 0.37 0.41
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.02 0.04 0.09
15 sbh3_2 sbh3 -1 2 1.28 -1.43 -0.16 0.73
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.29 0.18 0.44
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.71 0.01 0.28
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.55 0.25 0.57
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.72 0.24 0.54
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.98 0.13 0.47
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.76 0.13 0.55
22 teh2_2 teh2 -1 2 0.52 -0.98 0.04 0.22
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.72 -0.24 -0.17
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.85 -0.12 0.09
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.98 0.01 0.27
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.08 0.04 0.34
27 teh2_hi teh2 hi -1 1 1 0.80 -1.01 0.08 0.12
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.81 0.15 0.45
MD -0.97 0.05 0.30
MAD 0.97 0.13 0.33
RMSD 1.02 0.16 0.39