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HEAVY28 results

Density functional: BMK

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 -1.38 0.82 1.91
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.70 0.61 0.68
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.33 0.51 1.03
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.31 0.14 0.26
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.36 0.41 0.85
6 bih3_hi bih3 hi -1 1 1 1.30 -1.56 0.16 1.82
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.73 -0.04 0.07
8 pbh4_2 pbh4 -1 2 1.25 -1.73 0.50 1.81
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.31 0.12 0.32
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -1.19 -0.74 -0.78
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.61 0.11 -0.07
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.61 0.69 0.46
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.71 1.17 1.45
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.38 0.22 0.25
15 sbh3_2 sbh3 -1 2 1.28 -1.50 0.32 1.77
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.92 -0.25 0.01
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.21 -0.15 0.15
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -1.03 0.15 0.50
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.26 0.18 0.54
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.58 0.10 0.58
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.81 0.45 0.85
22 teh2_2 teh2 -1 2 0.52 -1.30 0.24 0.45
23 teh2_h2o teh2 h2o -1 1 1 0.68 -1.06 -0.38 -0.34
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.27 -0.22 0.10
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.18 0.29 0.60
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.20 0.42 0.95
27 teh2_hi teh2 hi -1 1 1 0.80 -1.35 0.29 0.25
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.71 0.69 0.90
MD -1.26 0.24 0.62
MAD 1.26 0.37 0.71
RMSD 1.29 0.45 0.90