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HEAVY28 results

Density functional: MPWKCIS1K

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) D3(BJ)
1 bih3_2 i bih3 -1 2 1.16 -1.51 0.33 1.85
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.96 0.15 0.71
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.39 0.16 1.28
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.90 0.31 0.81
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.08 0.41 1.47
6 bih3_hi bih3 hi -1 1 1 1.30 -1.36 0.10 2.85
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.52 0.07 0.24
8 pbh4_2 pbh4 -1 2 1.25 -1.73 0.17 2.01
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.82 0.39 0.66
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.45 -0.03 -0.06
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.05 0.40 0.56
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.24 0.68 0.99
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.67 0.72 1.91
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.92 0.44 0.61
15 sbh3_2 sbh3 -1 2 1.28 -1.66 -0.13 1.80
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.41 0.17 0.65
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.66 0.24 0.70
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.52 0.49 1.17
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.60 0.63 1.32
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.77 0.65 1.42
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.00 0.08 0.94
22 teh2_2 teh2 -1 2 0.52 -0.92 0.37 0.74
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.58 0.00 0.17
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.79 0.10 0.56
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.07 0.14 0.93
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.15 0.20 1.25
27 teh2_hi teh2 hi -1 1 1 0.80 -0.91 0.47 0.61
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.92 0.26 0.99
MD -0.98 0.28 1.04
MAD 0.98 0.30 1.05
RMSD 1.05 0.36 1.21