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HEAVY28 results

Density functional: HISS

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 -0.94 -0.06 2.34
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.33 0.25 0.74
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.81 -0.06 1.41
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.54 0.04 0.94
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.59 0.11 1.70
6 bih3_hi bih3 hi -1 1 1 1.30 -0.57 0.13 3.33
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.34 0.00 0.35
8 pbh4_2 pbh4 -1 2 1.25 -1.12 -0.16 2.52
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.49 0.11 0.98
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.26 0.04 0.07
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.69 0.03 0.69
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.81 0.11 1.20
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.00 0.11 2.31
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.54 0.12 0.92
15 sbh3_2 sbh3 -1 2 1.28 -0.92 -0.16 2.18
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.08 0.39 0.78
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.22 0.25 0.92
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.11 0.61 1.39
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.09 0.68 1.67
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.04 0.64 1.92
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.07 0.51 1.17
22 teh2_2 teh2 -1 2 0.52 -0.49 0.13 1.04
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.35 -0.02 0.22
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.53 -0.08 0.71
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.53 0.07 1.02
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.60 0.08 1.44
27 teh2_hi teh2 hi -1 1 1 0.80 -0.45 0.24 0.93
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.06 0.67 1.27
MD -0.46 0.17 1.29
MAD 0.48 0.21 1.29
RMSD 0.57 0.30 1.48