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HEAVY28 results

Density functional: revPBE

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 -1.98 0.15 0.39
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.68 -0.06 0.10
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.99 0.00 0.19
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.24 0.12 0.10
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.53 0.09 0.02
6 bih3_hi bih3 hi -1 1 1 1.30 -1.94 -0.29 -0.04
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.43 0.34 0.46
8 pbh4_2 pbh4 -1 2 1.25 -2.52 -0.19 0.06
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.00 0.28 0.36
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.64 -0.07 -0.09
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.48 0.19 0.02
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.76 0.35 -0.00
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.37 0.28 -0.11
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.19 0.29 0.29
15 sbh3_2 sbh3 -1 2 1.28 -2.44 -0.37 0.41
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.87 -0.06 0.39
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.07 0.08 0.45
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -1.01 0.21 0.73
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.06 0.33 0.78
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.19 0.37 0.81
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.85 -0.16 0.40
22 teh2_2 teh2 -1 2 0.52 -1.34 0.18 0.37
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.74 0.04 0.12
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.08 -0.01 0.21
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.72 -0.14 0.10
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.76 -0.11 0.08
27 teh2_hi teh2 hi -1 1 1 0.80 -1.27 0.36 0.38
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.61 0.13 0.54
MD -1.46 0.08 0.27
MAD 1.46 0.19 0.29
RMSD 1.55 0.22 0.37