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HEAVY28 results

Density functional: N12SX

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 -1.42 0.57
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.54 0.37
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.21 0.25
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.86 0.13
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.00 0.25
6 bih3_hi bih3 hi -1 1 1 1.30 -1.22 0.50
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.51 0.14
8 pbh4_2 pbh4 -1 2 1.25 -1.69 0.40
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.80 0.40
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.41 -0.05
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.07 -0.04
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.23 0.06
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.52 0.25
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.87 0.33
15 sbh3_2 sbh3 -1 2 1.28 -1.55 0.51
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.18 0.49
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.60 0.42
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.25 0.79
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.35 0.86
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.56 0.88
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.69 0.46
22 teh2_2 teh2 -1 2 0.52 -0.86 0.44
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.48 0.07
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.89 0.07
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.96 0.18
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.07 0.25
27 teh2_hi teh2 hi -1 1 1 0.80 -0.84 0.39
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.48 0.61
MD -0.86 0.36
MAD 0.86 0.36
RMSD 0.95 0.43