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HEAVY28 results

Density functional: B2GPPLYP

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 -0.79 0.01 0.37
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.33 0.15 0.31
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.73 -0.06 0.25
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.47 0.05 0.15
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.64 0.01 0.26
6 bih3_hi bih3 hi -1 1 1 1.30 -0.72 -0.09 0.74
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.27 -0.02 0.03
8 pbh4_2 pbh4 -1 2 1.25 -0.98 -0.16 0.31
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.66 -0.13 -0.14
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.44 -0.27 -0.28
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.61 0.02 -0.02
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.74 0.09 0.05
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.90 0.14 0.34
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.63 -0.04 -0.09
15 sbh3_2 sbh3 -1 2 1.28 -0.88 -0.22 0.36
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.29 -0.03 0.13
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.50 -0.11 0.02
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.37 0.07 0.27
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.48 0.05 0.23
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.53 0.09 0.26
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.43 0.04 0.33
22 teh2_2 teh2 -1 2 0.52 -0.49 0.07 0.12
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.27 -0.02 0.02
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.49 -0.10 0.01
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.70 -0.17 0.04
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.61 -0.02 0.26
27 teh2_hi teh2 hi -1 1 1 0.80 -0.55 0.04 0.00
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.45 0.06 0.29
MD -0.57 -0.02 0.17
MAD 0.57 0.08 0.20
RMSD 0.60 0.10 0.26