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HEAVY28 results

Density functional: TPSS1KCIS

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 0.79 2.01
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.72 0.55 1.18
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.24 0.55 1.60
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.76 0.64 1.04
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.96 0.76 1.75
6 bih3_hi bih3 hi -1 1 1 1.30 -1.21 0.46 3.40
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.22 0.45 0.53
8 pbh4_2 pbh4 -1 2 1.25 -1.65 0.52 2.10
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.66 0.73 0.78
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.36 0.08 0.03
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.96 0.71 0.69
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.16 1.07 1.13
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.59 1.20 2.14
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.77 0.80 0.73
15 sbh3_2 sbh3 -1 2 1.28 -1.56 0.21 1.99
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.27 0.39 0.93
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.56 0.47 0.85
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.38 0.78 1.46
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.43 0.98 1.61
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.58 1.06 1.70
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.70 0.54 1.47
22 teh2_2 teh2 -1 2 0.52 -0.78 0.72 0.89
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.39 0.27 0.38
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.70 0.32 0.66
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.00 0.42 1.14
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.05 0.52 1.49
27 teh2_hi teh2 hi -1 1 1 0.80 -0.78 0.81 0.74
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.49 0.86 1.66
MD -0.83 0.63 1.29
MAD 0.83 0.63 1.29
RMSD 0.92 0.68 1.46