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HEAVY28 results

Density functional: MPW1KCIS

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 -1.53 0.81 1.90
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.08 0.32 0.96
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.46 0.51 1.46
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.89 0.65 0.93
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.09 0.80 1.63
6 bih3_hi bih3 hi -1 1 1 1.30 -1.39 0.45 3.20
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.30 0.43 0.47
8 pbh4_2 pbh4 -1 2 1.25 -1.92 0.47 1.91
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.76 0.77 0.72
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.42 0.06 -0.01
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.11 0.72 0.59
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.31 1.14 1.03
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.75 1.32 2.03
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.89 0.83 0.67
15 sbh3_2 sbh3 -1 2 1.28 -1.78 0.16 1.87
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.45 0.28 0.86
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.69 0.45 0.80
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.53 0.74 1.44
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.58 0.97 1.58
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.71 1.09 1.68
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.19 0.16 1.14
22 teh2_2 teh2 -1 2 0.52 -0.89 0.75 0.84
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.47 0.25 0.33
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.79 0.33 0.60
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.18 0.38 1.03
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.22 0.50 1.37
27 teh2_hi teh2 hi -1 1 1 0.80 -0.87 0.88 0.72
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.94 0.55 1.37
MD -1.01 0.60 1.18
MAD 1.01 0.60 1.18
RMSD 1.09 0.67 1.35