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HEAVY28 results

Density functional: TPSS0

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 -1.41 -0.01 0.44
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.79 0.15 0.35
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.33 -0.13 0.22
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.89 0.03 0.10
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.08 0.03 0.15
6 bih3_hi bih3 hi -1 1 1 1.30 -1.25 -0.16 0.39
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.45 0.10 0.17
8 pbh4_2 pbh4 -1 2 1.25 -1.69 -0.16 0.31
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.83 0.12 0.19
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.52 -0.07 -0.15
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.05 0.14 0.01
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.26 0.24 0.03
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.65 0.15 0.10
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.93 0.14 0.14
15 sbh3_2 sbh3 -1 2 1.28 -1.59 -0.38 0.48
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.38 0.12 0.42
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.68 0.06 0.34
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.44 0.35 0.71
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.54 0.40 0.72
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.70 0.39 0.72
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.63 0.32 0.80
22 teh2_2 teh2 -1 2 0.52 -0.98 0.02 0.21
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.59 -0.07 -0.01
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.83 -0.14 0.09
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.12 -0.14 0.14
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.15 -0.06 0.20
27 teh2_hi teh2 hi -1 1 1 0.80 -0.92 0.19 0.21
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.59 0.40 0.77
MD -0.94 0.07 0.29
MAD 0.94 0.17 0.31
RMSD 1.01 0.21 0.39