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HEAVY28 results

Density functional: B3PW91

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 -1.95 0.05 0.67
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.58 -0.22 0.01
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.94 -0.19 0.25
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.34 -0.03 0.06
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.54 0.04 0.16
6 bih3_hi bih3 hi -1 1 1 1.30 -1.76 -0.22 0.45
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.74 0.03 0.16
8 pbh4_2 pbh4 -1 2 1.25 -2.40 -0.20 0.40
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.15 0.22 0.37
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.86 -0.25 -0.34
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.61 0.11 -0.10
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.82 0.37 0.01
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.23 0.39 0.20
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.30 0.24 0.28
15 sbh3_2 sbh3 -1 2 1.28 -2.24 -0.49 0.70
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.88 -0.17 0.24
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.11 -0.04 0.38
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.92 0.21 0.72
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.99 0.36 0.81
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.12 0.44 0.92
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.51 -0.13 0.49
22 teh2_2 teh2 -1 2 0.52 -1.39 0.06 0.38
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.99 -0.26 -0.16
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.23 -0.24 0.11
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.68 -0.27 0.10
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.69 -0.13 0.22
27 teh2_hi teh2 hi -1 1 1 0.80 -1.32 0.30 0.37
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.37 0.10 0.54
MD -1.45 0.00 0.30
MAD 1.45 0.21 0.34
RMSD 1.52 0.24 0.42