back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HEAVY28 main page   back to mPWPW91 main page

HEAVY28 results

Density functional: mPWPW91

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 -1.45 0.61 1.40
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.01 0.26 0.57
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.43 0.30 0.86
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.90 0.45 0.57
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.07 0.59 0.88
6 bih3_hi bih3 hi -1 1 1 1.30 -1.22 0.41 1.54
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.23 0.45 0.57
8 pbh4_2 pbh4 -1 2 1.25 -1.95 0.19 1.10
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.70 0.66 0.77
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.43 0.08 0.01
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.18 0.46 0.33
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.37 0.78 0.56
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.72 0.95 1.04
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.84 0.68 0.68
15 sbh3_2 sbh3 -1 2 1.28 -1.74 -0.00 1.33
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.37 0.29 0.71
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.66 0.36 0.73
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.35 0.78 1.27
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.38 0.98 1.42
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.49 1.10 1.57
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.97 0.27 0.96
22 teh2_2 teh2 -1 2 0.52 -0.96 0.49 0.71
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.49 0.18 0.27
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.84 0.16 0.46
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.20 0.17 0.60
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.24 0.30 0.78
27 teh2_hi teh2 hi -1 1 1 0.80 -0.83 0.73 0.74
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.67 0.68 1.20
MD -0.95 0.48 0.84
MAD 0.95 0.48 0.84
RMSD 1.05 0.55 0.93