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

HEAVY28 results

Density functional: revTPSS

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 -1.13 0.36 0.38
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.40 0.54 0.59
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.07 0.19 0.24
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.73 0.24 0.09
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.88 0.31 0.09
6 bih3_hi bih3 hi -1 1 1 1.30 -0.99 0.19 0.25
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.11 0.41 0.47
8 pbh4_2 pbh4 -1 2 1.25 -1.48 0.09 0.17
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.62 0.37 0.27
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.42 -0.01 -0.07
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.98 0.21 -0.07
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.15 0.40 -0.07
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.43 0.48 -0.03
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.73 0.37 0.20
15 sbh3_2 sbh3 -1 2 1.28 -1.31 -0.05 0.43
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.29 0.20 0.42
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.61 0.15 0.31
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.42 0.40 0.57
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.44 0.54 0.63
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.56 0.58 0.64
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.19 0.73 1.08
22 teh2_2 teh2 -1 2 0.52 -0.74 0.30 0.31
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.40 0.10 0.13
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.72 0.01 0.08
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.87 0.13 0.20
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.91 0.21 0.21
27 teh2_hi teh2 hi -1 1 1 0.80 -0.74 0.40 0.28
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.03 1.02 1.23
MD -0.72 0.32 0.32
MAD 0.73 0.32 0.34
RMSD 0.82 0.39 0.45