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HEAVY28 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 bih3_2 i bih3 -1 2 1.16 0.39 0.50
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.01 0.14
3 bih3_h2s bih3 h2s -1 1 1 1.36 0.15 0.27
4 bih3_hcl bih3 hcl -1 1 1 0.77 0.18 0.12
5 bih3_hbr bih3 hbr -1 1 1 0.98 0.23 0.06
6 bih3_hi bih3 hi -1 1 1 1.30 -0.02 -0.01
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.42 0.55
8 pbh4_2 pbh4 -1 2 1.25 0.04 0.18
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 0.38 0.44
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.14 -0.13
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 0.17 0.02
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 0.37 0.02
13 pbh4_hi pbh4 hi -1 1 1 1.18 0.42 -0.05
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 0.38 0.37
15 sbh3_2 sbh3 -1 2 1.28 -0.09 0.53
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.15 0.29
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 0.10 0.44
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.07 0.58
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.25 0.68
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.34 0.73
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.07 0.46
22 teh2_2 teh2 -1 2 0.52 0.28 0.44
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.04 0.14
24 teh2_h2s teh2 h2s -1 1 1 0.48 0.07 0.26
25 teh2_hcl teh2 hcl -1 1 1 1.23 0.00 0.18
26 teh2_hbr teh2 hbr -1 1 1 1.22 0.07 0.18
27 teh2_hi teh2 hi -1 1 1 0.80 0.41 0.44
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.21 0.59
MD 0.16 0.30
MAD 0.19 0.31
RMSD 0.24 0.38