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HEAVY28 results

Density functional: PBE

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 -0.87 0.03 0.34
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.33 0.34 0.50
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.80 0.01 0.26
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.43 0.16 0.23
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.54 0.16 0.24
6 bih3_hi bih3 hi -1 1 1 1.30 -0.63 0.07 0.36
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.10 0.51 0.57
8 pbh4_2 pbh4 -1 2 1.25 -1.25 -0.20 0.08
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.35 0.29 0.35
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.11 0.26 0.19
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.65 0.17 0.09
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.79 0.22 0.08
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.04 0.11 0.09
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.44 0.28 0.30
15 sbh3_2 sbh3 -1 2 1.28 -1.05 -0.24 0.35
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.13 0.49 0.72
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.20 0.32 0.54
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.21 0.73 1.02
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.17 0.80 1.04
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.06 0.77 1.02
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.30 0.39 0.76
22 teh2_2 teh2 -1 2 0.52 -0.52 0.14 0.32
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.08 0.29 0.35
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.45 0.02 0.20
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.63 0.03 0.23
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.68 0.05 0.22
27 teh2_hi teh2 hi -1 1 1 0.80 -0.38 0.39 0.43
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.00 0.71 1.00
MD -0.42 0.26 0.42
MAD 0.47 0.29 0.42
RMSD 0.57 0.37 0.52