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HEAVY28 results

Density functional: τHCTH

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 -1.17 0.47 2.82
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.03 0.28 1.48
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.25 0.32 2.23
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.64 0.41 1.52
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.81 0.41 2.46
6 bih3_hi bih3 hi -1 1 1 1.30 -1.03 0.21 4.62
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.08 0.70 0.93
8 pbh4_2 pbh4 -1 2 1.25 -1.64 0.19 2.81
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.37 0.61 1.32
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.26 0.22 0.19
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.89 0.42 1.08
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.09 0.53 1.65
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.53 0.48 2.97
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.54 0.60 1.25
15 sbh3_2 sbh3 -1 2 1.28 -1.54 0.10 2.75
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.25 0.41 1.36
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.37 0.54 1.37
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.26 0.69 2.15
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.23 0.85 2.39
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.27 0.93 2.59
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.91 0.49 1.92
22 teh2_2 teh2 -1 2 0.52 -0.55 0.64 1.47
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.28 0.35 0.64
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.53 0.31 1.06
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.99 0.26 1.64
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.98 0.30 2.10
27 teh2_hi teh2 hi -1 1 1 0.80 -0.52 0.75 1.31
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.64 0.78 2.20
MD -0.73 0.47 1.87
MAD 0.74 0.47 1.87
RMSD 0.86 0.52 2.06