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HEAVY28 results

Density functional: RPBE

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 -1.72 0.14 1.39
2 bih3_h2o bih3 h2o -1 1 1 2.49 -1.35 0.19 0.94
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.68 0.10 1.14
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.96 0.19 0.74
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.27 0.13 1.18
6 bih3_hi bih3 hi -1 1 1 1.30 -1.74 -0.15 2.26
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.20 0.43 0.53
8 pbh4_2 pbh4 -1 2 1.25 -2.19 -0.16 1.27
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.81 0.22 0.57
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.40 0.08 0.06
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.14 0.20 0.50
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.42 0.24 0.76
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.08 0.11 1.35
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.97 0.22 0.54
15 sbh3_2 sbh3 -1 2 1.28 -2.16 -0.21 1.33
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.64 0.15 0.98
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.84 0.19 0.72
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.82 0.28 1.48
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.88 0.33 1.52
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.02 0.32 1.51
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.61 0.00 1.02
22 teh2_2 teh2 -1 2 0.52 -1.10 0.19 0.64
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.46 0.21 0.36
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.81 0.09 0.47
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.44 -0.03 0.72
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.49 -0.03 0.93
27 teh2_hi teh2 hi -1 1 1 0.80 -1.05 0.28 0.56
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.40 0.25 1.23
MD -1.20 0.14 0.95
MAD 1.20 0.18 0.95
RMSD 1.31 0.21 1.06