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HEAVY28 results

Density functional: B97-2

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 -1.59 0.92 1.79
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.25 0.25 1.01
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.57 0.55 1.44
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.03 0.63 0.83
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.22 0.81 1.55
6 bih3_hi bih3 hi -1 1 1 1.30 -1.52 0.46 3.19
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.43 0.36 0.33
8 pbh4_2 pbh4 -1 2 1.25 -1.92 0.64 1.86
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.85 0.80 0.61
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.58 -0.06 -0.16
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.23 0.75 0.49
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.42 1.21 0.93
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.88 1.42 1.94
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.99 0.86 0.57
15 sbh3_2 sbh3 -1 2 1.28 -1.86 0.23 1.84
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.66 0.11 0.83
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.83 0.39 0.72
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.80 0.57 1.39
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.84 0.82 1.50
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.97 0.97 1.55
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.28 0.17 1.28
22 teh2_2 teh2 -1 2 0.52 -1.02 0.75 0.75
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.67 0.11 0.16
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.88 0.32 0.49
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.28 0.39 1.02
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.31 0.54 1.33
27 teh2_hi teh2 hi -1 1 1 0.80 -1.02 0.86 0.60
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.13 0.47 1.44
MD -1.14 0.58 1.12
MAD 1.14 0.59 1.13
RMSD 1.21 0.67 1.30