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HEAVY28 results

Density functional: PBEhPBE

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 -0.82 0.64 2.20
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.22 0.65 1.10
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.74 0.49 1.60
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.41 0.56 1.12
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.50 0.69 1.81
6 bih3_hi bih3 hi -1 1 1 1.30 -0.53 0.63 3.39
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.12 0.59 0.80
8 pbh4_2 pbh4 -1 2 1.25 -1.22 0.29 2.17
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.35 0.62 0.97
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.13 0.20 0.20
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.65 0.50 0.76
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.77 0.75 1.21
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.99 0.92 2.25
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.44 0.65 0.91
15 sbh3_2 sbh3 -1 2 1.28 -0.95 0.27 2.10
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.15 0.62 0.99
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.18 0.54 0.98
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.22 1.03 1.62
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.20 1.18 1.83
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.09 1.23 2.00
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.14 0.71 1.40
22 teh2_2 teh2 -1 2 0.52 -0.42 0.62 1.04
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.06 0.40 0.56
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.44 0.28 0.78
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.56 0.41 1.16
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.58 0.49 1.55
27 teh2_hi teh2 hi -1 1 1 0.80 -0.33 0.76 0.99
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.23 1.16 1.74
MD -0.37 0.64 1.40
MAD 0.44 0.64 1.40
RMSD 0.54 0.69 1.55