back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HEAVY28 main page   back to B3LYP-NL main page

HEAVY28 results

Density functional: B3LYP-NL

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. VV10
1 bih3_2 i bih3 -1 2 1.16 -0.47
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.28
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.35
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.19
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.24
6 bih3_hi bih3 hi -1 1 1 1.30 -0.24
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 0.04
8 pbh4_2 pbh4 -1 2 1.25 -0.61
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.33
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.15
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.31
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.39
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.50
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.31
15 sbh3_2 sbh3 -1 2 1.28 -0.51
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 0.08
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.19
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.11
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 0.06
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.05
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.24
22 teh2_2 teh2 -1 2 0.52 -0.31
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.04
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.27
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.22
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.22
27 teh2_hi teh2 hi -1 1 1 0.80 -0.24
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.39
MD -0.17
MAD 0.26
RMSD 0.30