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HEAVY28 results

Density functional: mPW1LYP

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 -1.38 0.59
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.36 0.82
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.14 0.52
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.64 0.66
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.91 0.68
6 bih3_hi bih3 hi -1 1 1 1.30 -1.34 0.21
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.22 0.40
8 pbh4_2 pbh4 -1 2 1.25 -1.72 0.29
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.76 0.52
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.25 0.16
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.80 0.75
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.05 1.01
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.57 1.02
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.79 0.65
15 sbh3_2 sbh3 -1 2 1.28 -1.62 0.02
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.21 0.39
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.63 0.31
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.49 0.57
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.66 0.63
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.88 0.62
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.68 0.46
22 teh2_2 teh2 -1 2 0.52 -0.83 0.56
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.18 0.43
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.66 0.28
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.93 0.39
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.00 0.46
27 teh2_hi teh2 hi -1 1 1 0.80 -0.83 0.65
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.59 0.67
MD -0.82 0.53
MAD 0.82 0.53
RMSD 0.92 0.57