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HEAVY28 results

Density functional: τHCTHhyb

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 -1.09 0.62 1.96
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.67 0.36 0.95
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.06 0.38 1.48
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.70 0.43 0.92
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.80 0.59 1.63
6 bih3_hi bih3 hi -1 1 1 1.30 -0.88 0.48 3.23
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.19 0.36 0.51
8 pbh4_2 pbh4 -1 2 1.25 -1.45 0.32 1.97
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.62 0.52 0.71
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.43 -0.04 -0.08
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.92 0.43 0.57
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.05 0.73 1.02
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.31 0.91 2.04
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.71 0.55 0.65
15 sbh3_2 sbh3 -1 2 1.28 -1.23 0.19 1.97
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.27 0.27 0.76
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.52 0.33 0.75
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.27 0.68 1.34
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.30 0.84 1.50
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.41 0.91 1.62
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.56 0.45 1.32
22 teh2_2 teh2 -1 2 0.52 -0.68 0.52 0.83
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.39 0.14 0.30
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.65 0.19 0.60
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.82 0.31 1.08
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.84 0.42 1.44
27 teh2_hi teh2 hi -1 1 1 0.80 -0.65 0.63 0.73
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.32 0.77 1.53
MD -0.71 0.48 1.19
MAD 0.71 0.48 1.20
RMSD 0.78 0.53 1.36