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HEAVY28 results

Density functional: B97-1

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 -0.74 0.91 1.40
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.17 0.81 1.05
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.65 0.74 1.17
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.36 0.72 0.80
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.49 0.84 1.19
6 bih3_hi bih3 hi -1 1 1 1.30 -0.69 0.61 2.05
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.06 0.57 0.61
8 pbh4_2 pbh4 -1 2 1.25 -1.01 0.67 1.39
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.37 0.69 0.59
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.15 0.17 0.14
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.52 0.77 0.58
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.65 1.08 0.82
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.94 1.23 1.37
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.44 0.76 0.57
15 sbh3_2 sbh3 -1 2 1.28 -0.87 0.50 1.43
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.05 0.55 0.85
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.23 0.56 0.73
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.01 0.88 1.19
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.08 1.00 1.24
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.24 1.02 1.23
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.24 0.71 1.20
22 teh2_2 teh2 -1 2 0.52 -0.40 0.75 0.72
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.07 0.43 0.47
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.35 0.43 0.57
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.47 0.63 0.92
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.52 0.71 1.11
27 teh2_hi teh2 hi -1 1 1 0.80 -0.40 0.84 0.64
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.07 0.98 1.33
MD -0.39 0.74 0.98
MAD 0.40 0.74 0.98
RMSD 0.49 0.77 1.05