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HEAVY28 results

Density functional: PW6B95

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 -0.92 0.02 0.37
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.23 0.33 0.35
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.76 0.03 0.18
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.54 0.07 0.08
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.71 0.05 0.12
6 bih3_hi bih3 hi -1 1 1 1.30 -0.96 -0.21 0.23
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.14 0.17 0.27
8 pbh4_2 pbh4 -1 2 1.25 -0.84 0.13 0.55
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.60 0.03 0.12
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.25 -0.02 -0.03
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.61 0.12 0.03
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.75 0.22 0.08
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.00 0.19 0.17
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.65 0.04 0.07
15 sbh3_2 sbh3 -1 2 1.28 -0.93 -0.15 0.38
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.30 0.01 0.12
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.58 -0.11 0.04
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.54 -0.02 0.10
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.63 -0.00 0.12
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.80 -0.07 0.10
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.39 0.16 0.33
22 teh2_2 teh2 -1 2 0.52 -0.75 -0.09 0.03
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.17 0.13 0.17
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.49 -0.02 0.11
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.67 -0.06 0.05
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.73 -0.05 0.11
27 teh2_hi teh2 hi -1 1 1 0.80 -0.73 -0.03 0.00
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.37 0.22 0.32
MD -0.61 0.04 0.16
MAD 0.61 0.10 0.17
RMSD 0.65 0.13 0.21