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HEAVY28 results

Density functional: B3LYP

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 -1.86 -0.00 0.60
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.06 0.15 0.44
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.71 -0.12 0.35
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.10 0.11 0.21
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.36 0.12 0.28
6 bih3_hi bih3 hi -1 1 1 1.30 -1.80 -0.34 0.37
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.55 0.13 0.24
8 pbh4_2 pbh4 -1 2 1.25 -2.30 -0.30 0.33
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.04 0.21 0.32
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.59 -0.07 -0.14
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.34 0.19 0.05
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.59 0.39 0.12
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.14 0.27 0.19
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.13 0.27 0.29
15 sbh3_2 sbh3 -1 2 1.28 -2.18 -0.59 0.56
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.66 -0.03 0.38
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.02 -0.06 0.32
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.93 0.10 0.59
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.04 0.20 0.63
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.25 0.18 0.63
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.36 -0.16 0.51
22 teh2_2 teh2 -1 2 0.52 -1.24 0.08 0.35
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.64 0.02 0.11
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.05 -0.13 0.17
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.43 -0.15 0.24
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.53 -0.10 0.27
27 teh2_hi teh2 hi -1 1 1 0.80 -1.21 0.24 0.29
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.19 0.09 0.60
MD -1.30 0.02 0.33
MAD 1.30 0.17 0.34
RMSD 1.37 0.21 0.38