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HEAVY28 results

Density functional: XLYP

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 -0.07 2.52
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.05 0.35 1.54
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.72 -0.02 1.99
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.02 0.12 1.30
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.33 0.01 2.17
6 bih3_hi bih3 hi -1 1 1 1.30 -1.86 -0.52 4.08
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.30 0.38 0.63
8 pbh4_2 pbh4 -1 2 1.25 -2.44 -0.45 2.44
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.94 0.15 0.93
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.48 0.04 0.01
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.30 0.14 0.84
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.59 0.21 1.38
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.22 0.00 2.64
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.05 0.22 0.92
15 sbh3_2 sbh3 -1 2 1.28 -2.30 -0.55 2.34
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.63 0.07 1.03
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.01 -0.02 0.85
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.95 0.09 1.56
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.06 0.12 1.70
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.24 0.07 1.80
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.50 -0.02 1.44
22 teh2_2 teh2 -1 2 0.52 -1.19 0.11 1.00
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.44 0.24 0.55
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.98 -0.07 0.75
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.48 -0.13 1.31
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.57 -0.17 1.73
27 teh2_hi teh2 hi -1 1 1 0.80 -1.17 0.23 0.82
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.21 0.29 1.72
MD -1.28 0.03 1.50
MAD 1.28 0.17 1.50
RMSD 1.39 0.23 1.70