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HEAVY28 results

Density functional: revTPSS0

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 -1.22 -0.01 1.33
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.49 0.31 0.65
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.11 -0.08 0.76
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.80 -0.01 0.44
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.94 0.02 0.76
6 bih3_hi bih3 hi -1 1 1 1.30 -1.08 -0.13 1.44
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.36 0.10 0.32
8 pbh4_2 pbh4 -1 2 1.25 -1.44 -0.13 1.30
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.72 0.09 0.59
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.47 -0.08 -0.11
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.98 0.02 0.25
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.15 0.12 0.48
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.45 0.09 0.97
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.81 0.10 0.51
15 sbh3_2 sbh3 -1 2 1.28 -1.33 -0.29 1.26
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.32 0.10 0.46
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.62 0.01 0.50
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.46 0.21 0.79
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.52 0.29 0.93
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.68 0.25 1.03
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.29 0.51 1.10
22 teh2_2 teh2 -1 2 0.52 -0.82 0.04 0.60
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.53 -0.09 0.07
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.76 -0.16 0.34
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.87 -0.05 0.56
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.95 -0.02 0.74
27 teh2_hi teh2 hi -1 1 1 0.80 -0.82 0.12 0.49
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.22 0.62 1.12
MD -0.79 0.07 0.70
MAD 0.79 0.14 0.71
RMSD 0.86 0.21 0.80