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HEAVY28 results

Density functional: B98

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 -1.00 0.92 1.65
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.47 0.68 1.07
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.92 0.69 1.34
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.55 0.71 0.88
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.70 0.84 1.41
6 bih3_hi bih3 hi -1 1 1 1.30 -0.95 0.56 2.58
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.08 0.51 0.55
8 pbh4_2 pbh4 -1 2 1.25 -1.31 0.64 1.66
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.53 0.71 0.64
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.27 0.11 0.06
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.72 0.78 0.61
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.88 1.14 0.94
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.23 1.30 1.69
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.61 0.79 0.61
15 sbh3_2 sbh3 -1 2 1.28 -1.17 0.42 1.66
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.14 0.44 0.84
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.42 0.50 0.74
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.24 0.79 1.25
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.31 0.95 1.33
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.47 0.99 1.35
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.55 0.56 1.23
22 teh2_2 teh2 -1 2 0.52 -0.58 0.77 0.78
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.23 0.35 0.41
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.50 0.41 0.60
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.70 0.58 1.02
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.75 0.67 1.26
27 teh2_hi teh2 hi -1 1 1 0.80 -0.58 0.86 0.66
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.38 0.84 1.37
MD -0.62 0.70 1.08
MAD 0.62 0.70 1.08
RMSD 0.69 0.74 1.19