back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HEAVY28 main page   back to O3LYP main page

HEAVY28 results

Density functional: O3LYP

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 -1.72 0.19 2.35
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.97 0.20 0.87
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.51 0.09 1.60
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.87 0.38 1.15
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.15 0.38 1.87
6 bih3_hi bih3 hi -1 1 1 1.30 -1.55 -0.03 3.46
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.38 0.25 0.50
8 pbh4_2 pbh4 -1 2 1.25 -2.11 -0.13 2.40
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.87 0.39 0.92
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.32 0.14 0.11
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.03 0.48 0.86
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.30 0.68 1.34
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.88 0.60 2.40
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.97 0.44 0.86
15 sbh3_2 sbh3 -1 2 1.28 -2.02 -0.41 2.09
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.31 0.30 0.87
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.68 0.26 0.89
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.39 0.66 1.53
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.52 0.75 1.71
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.72 0.75 1.87
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.20 -0.05 0.96
22 teh2_2 teh2 -1 2 0.52 -1.01 0.33 0.96
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.42 0.19 0.42
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.82 0.12 0.79
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.23 0.03 1.08
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.33 0.08 1.49
27 teh2_hi teh2 hi -1 1 1 0.80 -0.94 0.51 0.86
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.98 0.25 1.12
MD -1.04 0.28 1.33
MAD 1.04 0.32 1.33
RMSD 1.16 0.39 1.51