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HEAVY28 results

Density functional: PBE1KCIS

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 -1.05 0.76 1.62
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.48 0.60 0.95
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.92 0.60 1.30
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.51 0.67 0.91
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.66 0.79 1.44
6 bih3_hi bih3 hi -1 1 1 1.30 -0.92 0.50 2.60
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.08 0.47 0.55
8 pbh4_2 pbh4 -1 2 1.25 -1.31 0.52 1.67
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.49 0.68 0.68
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.16 0.20 0.16
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.66 0.75 0.66
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.82 1.08 0.99
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.18 1.20 1.73
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.56 0.75 0.65
15 sbh3_2 sbh3 -1 2 1.28 -1.20 0.30 1.61
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.05 0.49 0.86
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.32 0.54 0.81
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.11 0.86 1.31
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.16 1.02 1.42
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.31 1.07 1.47
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.60 0.44 1.06
22 teh2_2 teh2 -1 2 0.52 -0.54 0.72 0.79
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.17 0.39 0.46
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.47 0.39 0.64
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.68 0.52 0.99
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.75 0.59 1.25
27 teh2_hi teh2 hi -1 1 1 0.80 -0.52 0.84 0.71
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.40 0.75 1.23
MD -0.57 0.66 1.09
MAD 0.57 0.66 1.09
RMSD 0.67 0.70 1.20