back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to HEAVY28 main page   back to r2SCAN-3c main page

HEAVY28 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 bih3_2 i bih3 -1 2 1.16 -0.43
2 bih3_h2o bih3 h2o -1 1 1 2.49 0.37
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.29
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.33
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.33
6 bih3_hi bih3 hi -1 1 1 1.30 -0.39
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.13
8 pbh4_2 pbh4 -1 2 1.25 -0.38
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.43
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.22
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.22
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.29
13 pbh4_hi pbh4 hi -1 1 1 1.18 -0.45
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.42
15 sbh3_2 sbh3 -1 2 1.28 -0.33
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.17
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.25
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 0.00
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 X.XX
20 sbh3_hi sbh3 hi -1 1 1 1.49 0.02
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 0.32
22 teh2_2 teh2 -1 2 0.52 -0.45
23 teh2_h2o teh2 h2o -1 1 1 0.68 0.06
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.29
25 teh2_hcl teh2 hcl -1 1 1 1.23 0.12
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.10
27 teh2_hi teh2 hi -1 1 1 0.80 -0.20
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 0.70
MD -0.16
MAD 0.28
RMSD 0.32