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HEAVY28 results

Density functional: TPSS

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 -1.34 -0.01 0.41
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.75 0.22 0.38
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.31 -0.10 0.19
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.83 0.05 0.12
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.02 0.03 0.11
6 bih3_hi bih3 hi -1 1 1 1.30 -1.18 -0.16 0.25
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.20 0.38 0.47
8 pbh4_2 pbh4 -1 2 1.25 -1.77 -0.23 0.13
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.67 0.27 0.38
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.41 0.07 -0.01
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.05 0.16 0.00
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.26 0.24 -0.02
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.67 0.09 -0.05
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.80 0.27 0.30
15 sbh3_2 sbh3 -1 2 1.28 -1.62 -0.42 0.39
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.29 0.22 0.51
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.62 0.14 0.44
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.33 0.45 0.81
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.38 0.55 0.86
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.51 0.55 0.89
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.60 0.40 0.84
22 teh2_2 teh2 -1 2 0.52 -0.92 0.07 0.31
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.45 0.08 0.16
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.79 -0.11 0.15
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.10 -0.12 0.13
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.15 -0.09 0.15
27 teh2_hi teh2 hi -1 1 1 0.80 -0.82 0.31 0.37
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.38 0.67 0.98
MD -0.86 0.14 0.34
MAD 0.86 0.23 0.35
RMSD 0.97 0.29 0.45