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HEAVY28 results

Density functional: BPBE

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 -2.27 0.15 0.88
2 bih3_h2o bih3 h2o -1 1 1 2.49 -2.05 -0.38 -0.12
3 bih3_h2s bih3 h2s -1 1 1 1.36 -2.33 -0.15 0.32
4 bih3_hcl bih3 hcl -1 1 1 0.77 -1.61 -0.02 0.09
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.82 0.08 0.22
6 bih3_hi bih3 hi -1 1 1 1.30 -2.04 -0.21 0.57
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.79 0.16 0.33
8 pbh4_2 pbh4 -1 2 1.25 -2.88 -0.19 0.47
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -1.26 0.40 0.60
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -1.00 -0.29 -0.36
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.97 0.15 -0.13
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -2.19 0.51 0.02
13 pbh4_hi pbh4 hi -1 1 1 1.18 -2.63 0.58 0.27
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -1.48 0.42 0.46
15 sbh3_2 sbh3 -1 2 1.28 -2.67 -0.53 0.89
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -1.12 -0.24 0.24
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -1.33 -0.01 0.51
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -1.13 0.27 0.87
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -1.15 0.52 1.04
20 sbh3_hi sbh3 hi -1 1 1 1.49 -1.24 0.67 1.24
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -1.98 -0.24 0.46
22 teh2_2 teh2 -1 2 0.52 -1.63 0.16 0.55
23 teh2_h2o teh2 h2o -1 1 1 0.68 -1.18 -0.29 -0.16
24 teh2_h2s teh2 h2s -1 1 1 0.48 -1.46 -0.25 0.19
25 teh2_hcl teh2 hcl -1 1 1 1.23 -2.04 -0.30 0.13
26 teh2_hbr teh2 hbr -1 1 1 1.22 -2.06 -0.18 0.25
27 teh2_hi teh2 hi -1 1 1 0.80 -1.51 0.49 0.58
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -1.67 0.18 0.66
MD -1.73 0.05 0.39
MAD 1.73 0.29 0.45
RMSD 1.81 0.33 0.54