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HEAVY28 results

Density functional: PW1PW

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)
1 bih3_2 i bih3 -1 2 1.16 -0.88 0.38
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.25 0.51
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.76 0.30
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.43 0.40
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.56 0.45
6 bih3_hi bih3 hi -1 1 1 1.30 -0.65 0.35
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.09 0.31
8 pbh4_2 pbh4 -1 2 1.25 -1.12 0.18
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.45 0.39
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.15 0.15
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.57 0.42
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.73 0.57
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.99 0.63
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.51 0.43
15 sbh3_2 sbh3 -1 2 1.28 -0.97 0.09
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.11 0.52
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.22 0.41
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.16 0.85
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.06 0.90
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.08 0.89
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.14 0.61
22 teh2_2 teh2 -1 2 0.52 -0.52 0.36
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.15 0.25
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.44 0.19
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.58 0.25
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.61 0.31
27 teh2_hi teh2 hi -1 1 1 0.80 -0.43 0.51
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.04 0.76
MD -0.43 0.44
MAD 0.45 0.44
RMSD 0.55 0.49