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HEAVY28 results

Density functional: HCTH

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 -1.21 1.58 1.70
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.91 0.76 1.34
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.11 1.23 1.59
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.39 1.43 1.23
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.76 1.49 1.61
6 bih3_hi bih3 hi -1 1 1 1.30 -1.46 0.73 2.51
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.28 1.14 0.95
8 pbh4_2 pbh4 -1 2 1.25 -1.49 1.34 1.76
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.39 1.41 0.89
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 0.03 0.58 0.46
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.43 1.75 1.12
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.71 2.21 1.35
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.52 2.15 1.77
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.51 1.51 0.90
15 sbh3_2 sbh3 -1 2 1.28 -1.67 0.65 1.64
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.30 0.53 1.31
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.40 0.93 1.09
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.61 0.89 1.68
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.66 1.16 1.70
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.81 1.32 1.64
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.47 0.14 1.10
22 teh2_2 teh2 -1 2 0.52 -0.48 1.47 1.16
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.09 0.94 0.86
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.20 1.12 1.00
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.87 0.99 1.22
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.92 1.15 1.41
27 teh2_hi teh2 hi -1 1 1 0.80 -0.57 1.52 0.93
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.26 0.51 1.33
MD -0.74 1.17 1.33
MAD 0.77 1.17 1.33
RMSD 0.90 1.26 1.39