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HEAVY28 results

Density functional: PKZB

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 -2.17 -0.54
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.65 -0.02
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.97 -0.33
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.32 -0.39
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.78 -0.56
6 bih3_hi bih3 hi -1 1 1 1.30 -2.57 -0.76
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.57 -0.03
8 pbh4_2 pbh4 -1 2 1.25 -2.13 -0.32
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.40 -0.61
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.71 -0.33
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.23 -0.24
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.55 -0.34
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.36 -0.60
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.58 -0.67
15 sbh3_2 sbh3 -1 2 1.28 -2.41 -0.41
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -1.66 -0.47
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.67 -0.65
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -2.21 -0.59
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -2.28 -0.66
20 sbh3_hi sbh3 hi -1 1 1 1.49 -2.43 -0.80
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -2.40 -0.54
22 teh2_2 teh2 -1 2 0.52 -1.61 -0.53
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.75 -0.17
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.03 -0.28
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.70 -0.41
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.80 -0.47
27 teh2_hi teh2 hi -1 1 1 0.80 -1.73 -0.71
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -2.37 -0.51
MD -1.75 -0.46
MAD 1.75 0.46
RMSD 1.83 0.50