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HEAVY28 results

Density functional: BP86

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 -1.75 0.21 1.13
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.40 -0.03 0.18
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.76 -0.01 0.54
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.23 0.05 0.27
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.35 0.19 0.52
6 bih3_hi bih3 hi -1 1 1 1.30 -1.47 0.03 1.02
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.53 0.25 0.42
8 pbh4_2 pbh4 -1 2 1.25 -2.30 -0.12 0.75
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.96 0.39 0.71
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.78 -0.16 -0.25
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.58 0.14 0.01
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.73 0.45 0.23
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.02 0.56 0.63
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.12 0.41 0.59
15 sbh3_2 sbh3 -1 2 1.28 -2.05 -0.32 1.09
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.73 -0.01 0.39
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.97 0.10 0.58
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.68 0.45 1.01
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.68 0.66 1.21
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.77 0.77 1.41
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.30 0.11 0.69
22 teh2_2 teh2 -1 2 0.52 -1.25 0.19 0.65
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.86 -0.13 -0.01
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.16 -0.19 0.27
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.52 -0.11 0.33
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.54 -0.01 0.50
27 teh2_hi teh2 hi -1 1 1 0.80 -1.11 0.51 0.69
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.94 0.55 0.95
MD -1.27 0.18 0.59
MAD 1.27 0.25 0.61
RMSD 1.35 0.33 0.71