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HEAVY28 results

Density functional: B1LYP

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 -1.96 0.10 2.07
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.09 0.18 0.86
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.78 -0.04 1.33
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.15 0.20 0.86
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.45 0.21 1.43
6 bih3_hi bih3 hi -1 1 1 1.30 -1.93 -0.30 2.57
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.63 0.06 0.31
8 pbh4_2 pbh4 -1 2 1.25 -2.38 -0.24 2.01
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.17 0.19 0.72
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.67 -0.16 -0.19
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.37 0.26 0.57
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.65 0.51 0.99
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.23 0.44 1.85
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.24 0.28 0.68
15 sbh3_2 sbh3 -1 2 1.28 -2.28 -0.55 1.85
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.76 -0.10 0.52
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.12 -0.10 0.55
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -1.07 0.06 0.95
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.23 0.14 1.09
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.44 0.14 1.24
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.40 -0.16 0.90
22 teh2_2 teh2 -1 2 0.52 -1.31 0.14 0.77
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.67 -0.00 0.23
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.10 -0.10 0.55
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.52 -0.15 0.83
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.58 -0.05 1.21
27 teh2_hi teh2 hi -1 1 1 0.80 -1.32 0.25 0.59
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.30 0.04 0.94
MD -1.39 0.04 1.01
MAD 1.39 0.18 1.02
RMSD 1.46 0.23 1.18