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HEAVY28 results

Density functional: SOGGA11X

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(BJ)
1 bih3_2 i bih3 -1 2 1.16 -1.26 1.61
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.67 0.76
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.25 1.01
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.10 0.35
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.10 1.00
6 bih3_hi bih3 hi -1 1 1 1.30 -1.21 2.14
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.59 0.09
8 pbh4_2 pbh4 -1 2 1.25 -1.57 1.61
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.87 0.45
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.81 -0.45
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.41 -0.01
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.46 0.44
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.53 1.44
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.95 0.39
15 sbh3_2 sbh3 -1 2 1.28 -1.43 1.54
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.61 0.32
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.84 0.37
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.61 0.85
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.67 0.99
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.87 1.04
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.64 1.05
22 teh2_2 teh2 -1 2 0.52 -1.00 0.47
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.85 -0.19
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.07 0.12
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.02 0.69
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.05 0.98
27 teh2_hi teh2 hi -1 1 1 0.80 -0.98 0.38
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.50 1.15
MD -1.00 0.73
MAD 1.00 0.78
RMSD 1.04 0.94