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HEAVY28 results

Density functional: MN15L

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)
1 bih3_2 i bih3 -1 2 1.16 0.42 0.42
2 bih3_h2o bih3 h2o -1 1 1 2.49 1.21 1.21
3 bih3_h2s bih3 h2s -1 1 1 1.36 0.65 0.65
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.00 -0.00
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.12 -0.12
6 bih3_hi bih3 hi -1 1 1 1.30 -0.33 -0.33
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.63 0.63
8 pbh4_2 pbh4 -1 2 1.25 1.14 1.14
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.23 -0.23
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.15 -0.15
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 0.34 0.34
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 0.37 0.37
13 pbh4_hi pbh4 hi -1 1 1 1.18 0.40 0.40
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.21 -0.21
15 sbh3_2 sbh3 -1 2 1.28 0.82 0.82
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.88 -0.88
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.64 -0.64
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -1.33 -1.33
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.36 -1.36
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.45 -1.45
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.74 0.74
22 teh2_2 teh2 -1 2 0.52 -0.21 -0.21
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.41 0.41
24 teh2_h2s teh2 h2s -1 1 1 0.48 0.18 0.18
25 teh2_hcl teh2 hcl -1 1 1 1.23 0.48 0.48
26 teh2_hbr teh2 hbr -1 1 1 1.22 0.48 0.48
27 teh2_hi teh2 hi -1 1 1 0.80 -0.44 -0.44
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.73 0.73
MD 0.06 0.06
MAD 0.58 0.58
RMSD 0.71 0.71