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HEAVY28 results

Density functional: DSD-BLYP

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 -0.70 0.03 0.34
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.34 0.10 0.30
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.68 -0.06 0.23
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.44 0.04 0.13
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.60 -0.01 0.22
6 bih3_hi bih3 hi -1 1 1 1.30 -0.66 -0.08 0.68
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.23 0.00 0.04
8 pbh4_2 pbh4 -1 2 1.25 -0.88 -0.13 0.29
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.64 -0.15 -0.16
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.46 -0.29 -0.31
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.58 0.00 -0.03
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.70 0.07 0.03
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.82 0.14 0.32
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.60 -0.05 -0.10
15 sbh3_2 sbh3 -1 2 1.28 -0.80 -0.18 0.35
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.31 -0.08 0.10
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.49 -0.13 -0.00
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.39 0.02 0.23
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.49 0.00 0.18
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.51 0.06 0.23
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.44 -0.01 0.31
22 teh2_2 teh2 -1 2 0.52 -0.44 0.08 0.12
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.25 -0.02 0.02
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.45 -0.09 0.01
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.68 -0.19 0.02
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.56 -0.02 0.25
27 teh2_hi teh2 hi -1 1 1 0.80 -0.52 0.03 -0.00
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.47 -0.00 0.26
MD -0.54 -0.03 0.15
MAD 0.54 0.07 0.19
RMSD 0.56 0.10 0.24