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HEAVY28 results

Density functional: revTPSSh

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 -1.17 0.21 1.13
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.44 0.44 0.71
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.09 0.08 0.68
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.76 0.14 0.39
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.91 0.19 0.63
6 bih3_hi bih3 hi -1 1 1 1.30 -1.03 0.06 1.19
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.21 0.28 0.44
8 pbh4_2 pbh4 -1 2 1.25 -1.47 0.00 1.01
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.66 0.26 0.54
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.44 -0.04 -0.08
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.99 0.13 0.19
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.15 0.29 0.36
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.44 0.32 0.75
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.77 0.26 0.45
15 sbh3_2 sbh3 -1 2 1.28 -1.32 -0.14 1.09
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.31 0.15 0.48
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.62 0.09 0.47
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.45 0.32 0.78
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.48 0.43 0.90
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.62 0.44 0.99
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.24 0.63 1.18
22 teh2_2 teh2 -1 2 0.52 -0.78 0.20 0.55
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.45 0.03 0.14
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.74 -0.06 0.30
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.87 0.06 0.50
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.93 0.11 0.65
27 teh2_hi teh2 hi -1 1 1 0.80 -0.78 0.28 0.46
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.09 0.84 1.28
MD -0.76 0.21 0.65
MAD 0.76 0.23 0.65
RMSD 0.84 0.30 0.73