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HEAVY28 results

Density functional: B3P86

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 -1.57 -0.17 0.34
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.10 -0.11 0.01
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.51 -0.27 0.05
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.06 -0.14 -0.04
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.20 -0.10 0.01
6 bih3_hi bih3 hi -1 1 1 1.30 -1.33 -0.25 0.20
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.56 0.02 0.21
8 pbh4_2 pbh4 -1 2 1.25 -1.97 -0.39 0.08
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.92 0.05 0.28
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.68 -0.20 -0.24
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.33 -0.08 -0.20
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.48 0.08 -0.15
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.77 0.06 -0.06
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.03 0.07 0.20
15 sbh3_2 sbh3 -1 2 1.28 -1.77 -0.53 0.37
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.58 -0.06 0.23
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.84 -0.06 0.33
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.56 0.24 0.62
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.62 0.33 0.69
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.74 0.35 0.76
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.99 0.02 0.45
22 teh2_2 teh2 -1 2 0.52 -1.11 -0.08 0.28
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.76 -0.22 -0.11
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.01 -0.31 0.03
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.29 -0.28 -0.01
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.31 -0.20 0.07
27 teh2_hi teh2 hi -1 1 1 0.80 -1.01 0.15 0.32
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.81 0.25 0.54
MD -1.11 -0.07 0.19
MAD 1.11 0.18 0.25
RMSD 1.17 0.22 0.32