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HEAVY28 results

Density functional: rPW86PBE

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 -0.86 0.22 0.47
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.27 0.50 0.63
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.82 0.13 0.34
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.50 0.20 0.23
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.58 0.26 0.27
6 bih3_hi bih3 hi -1 1 1 1.30 -0.68 0.16 0.39
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.10 0.56 0.64
8 pbh4_2 pbh4 -1 2 1.25 -1.32 -0.10 0.14
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.38 0.37 0.42
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.25 0.14 0.08
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.79 0.17 0.04
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.90 0.28 0.06
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.12 0.26 0.10
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.47 0.38 0.38
15 sbh3_2 sbh3 -1 2 1.28 -1.08 -0.12 0.47
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.04 0.36 0.60
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.35 0.24 0.49
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.07 0.54 0.82
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.11 0.62 0.85
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.21 0.63 0.86
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.29 0.49 0.86
22 teh2_2 teh2 -1 2 0.52 -0.59 0.19 0.37
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.13 0.30 0.35
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.54 0.01 0.20
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.70 0.08 0.26
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.70 0.15 0.29
27 teh2_hi teh2 hi -1 1 1 0.80 -0.48 0.41 0.45
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.00 0.82 1.08
MD -0.51 0.29 0.43
MAD 0.51 0.31 0.43
RMSD 0.62 0.37 0.51