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HEAVY28 results

Density functional: MPWB1K

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 -1.18 -0.07 0.57
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.46 0.20 0.24
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.95 -0.02 0.28
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.74 -0.01 0.08
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.94 -0.04 0.20
6 bih3_hi bih3 hi -1 1 1 1.30 -1.12 -0.24 0.61
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.43 -0.07 0.05
8 pbh4_2 pbh4 -1 2 1.25 -1.02 0.12 0.88
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.86 -0.12 0.06
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.48 -0.24 -0.23
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.59 0.28 0.23
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.81 0.35 0.29
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.24 0.21 0.40
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.92 -0.09 -0.01
15 sbh3_2 sbh3 -1 2 1.28 -1.09 -0.17 0.64
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.46 -0.11 0.03
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.73 -0.18 0.02
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.66 -0.05 0.15
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.80 -0.06 0.15
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.97 -0.11 0.18
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.44 0.20 0.42
22 teh2_2 teh2 -1 2 0.52 -0.95 -0.17 0.02
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.50 -0.15 -0.10
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.70 -0.16 0.05
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.82 -0.09 0.10
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.82 -0.01 0.29
27 teh2_hi teh2 hi -1 1 1 0.80 -0.93 -0.11 -0.03
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.53 0.17 0.29
MD -0.79 -0.03 0.21
MAD 0.79 0.14 0.24
RMSD 0.82 0.16 0.32