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HEAVY28 results

Density functional: 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 -1.72 -0.16 0.43
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.65 0.32 0.56
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.45 -0.14 0.29
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.96 0.06 0.15
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.20 0.05 0.28
6 bih3_hi bih3 hi -1 1 1 1.30 -1.64 -0.41 0.48
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.67 -0.14 -0.05
8 pbh4_2 pbh4 -1 2 1.25 -1.93 -0.30 0.40
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.02 0.01 0.07
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.50 -0.09 -0.15
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.10 0.14 0.04
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.35 0.27 0.11
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.89 0.11 0.21
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.06 0.09 0.08
15 sbh3_2 sbh3 -1 2 1.28 -1.89 -0.58 0.43
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.46 0.05 0.37
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.88 -0.10 0.18
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.80 0.06 0.43
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.96 0.07 0.41
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.25 -0.05 0.30
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.90 0.05 0.59
22 teh2_2 teh2 -1 2 0.52 -1.13 -0.03 0.13
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.58 -0.07 0.00
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.93 -0.16 0.05
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.12 -0.09 0.25
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.28 -0.11 0.26
27 teh2_hi teh2 hi -1 1 1 0.80 -1.13 0.05 0.04
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.91 0.11 0.53
MD -1.12 -0.03 0.25
MAD 1.12 0.14 0.26
RMSD 1.19 0.19 0.31