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

HEAVY28 results

Density functional: TPSSh

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 -1.38 0.02 0.37
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.77 0.19 0.31
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.32 -0.11 0.15
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.86 0.06 0.09
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.05 0.05 0.07
6 bih3_hi bih3 hi -1 1 1 1.30 -1.22 -0.13 0.20
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.30 0.26 0.38
8 pbh4_2 pbh4 -1 2 1.25 -1.74 -0.19 0.15
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.74 0.22 0.32
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.45 0.00 -0.05
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.05 0.15 -0.01
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.27 0.25 -0.03
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.67 0.14 -0.07
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.86 0.22 0.25
15 sbh3_2 sbh3 -1 2 1.28 -1.61 -0.39 0.38
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.34 0.17 0.44
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.65 0.10 0.41
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.39 0.40 0.73
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.45 0.49 0.77
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.59 0.49 0.79
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.63 0.35 0.77
22 teh2_2 teh2 -1 2 0.52 -0.95 0.06 0.29
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.51 0.02 0.10
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.81 -0.11 0.14
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.11 -0.13 0.10
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.16 -0.06 0.13
27 teh2_hi teh2 hi -1 1 1 0.80 -0.87 0.26 0.33
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.48 0.54 0.83
MD -0.90 0.12 0.30
MAD 0.90 0.20 0.31
RMSD 0.99 0.25 0.40