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HEAVY28 results

Density functional: X3LYP

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 -1.57 -0.56 1.60
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.68 0.20 0.89
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.37 -0.34 1.08
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.84 -0.17 0.75
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.10 -0.36 1.14
6 bih3_hi bih3 hi -1 1 1 1.30 -1.50 -0.82 1.95
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.38 0.12 0.40
8 pbh4_2 pbh4 -1 2 1.25 -1.96 -0.70 1.49
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.89 -0.20 0.62
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.43 -0.01 -0.02
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.04 -0.07 0.51
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.29 -0.14 0.80
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.79 -0.48 1.39
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.94 -0.13 0.60
15 sbh3_2 sbh3 -1 2 1.28 -1.84 -0.81 1.44
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.41 0.06 0.63
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.80 -0.15 0.57
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.65 0.01 0.98
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.79 -0.06 1.06
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.00 -0.19 1.14
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.95 0.05 0.92
22 teh2_2 teh2 -1 2 0.52 -1.00 -0.20 0.67
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.40 0.07 0.34
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.84 -0.27 0.50
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.15 -0.33 0.72
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.22 -0.40 0.98
27 teh2_hi teh2 hi -1 1 1 0.80 -0.99 -0.06 0.56
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.82 0.18 1.00
MD -1.02 -0.21 0.88
MAD 1.02 0.26 0.88
RMSD 1.11 0.34 0.98