back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HEAVY28 main page   back to B2PLYP main page

HEAVY28 results

Density functional: B2PLYP

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 -1.03 0.05 0.40
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.52 0.14 0.25
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.96 -0.05 0.17
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.62 0.09 0.11
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.82 0.06 0.14
6 bih3_hi bih3 hi -1 1 1 1.30 -0.99 -0.13 0.36
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.32 0.03 0.10
8 pbh4_2 pbh4 -1 2 1.25 -1.30 -0.18 0.23
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.75 -0.03 0.01
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.48 -0.22 -0.24
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.78 0.07 -0.03
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.95 0.18 0.01
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.19 0.21 0.17
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.75 0.06 0.04
15 sbh3_2 sbh3 -1 2 1.28 -1.19 -0.28 0.34
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.41 -0.06 0.13
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.64 -0.10 0.07
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.54 0.06 0.26
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.65 0.07 0.25
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.73 0.11 0.31
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.68 -0.03 0.27
22 teh2_2 teh2 -1 2 0.52 -0.66 0.10 0.19
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.35 -0.00 0.04
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.62 -0.09 0.05
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.89 -0.18 0.00
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.83 -0.03 0.17
27 teh2_hi teh2 hi -1 1 1 0.80 -0.72 0.10 0.09
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.65 0.05 0.27
MD -0.75 0.00 0.15
MAD 0.75 0.10 0.17
RMSD 0.79 0.12 0.20