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HEAVY28 results

Density functional: mPWLYP

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 -1.38 -0.12 0.09
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.45 0.43 0.53
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.20 -0.10 0.08
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.62 0.20 0.18
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.88 0.11 0.05
6 bih3_hi bih3 hi -1 1 1 1.30 -1.32 -0.34 -0.16
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.00 0.50 0.61
8 pbh4_2 pbh4 -1 2 1.25 -1.90 -0.50 -0.28
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.62 0.25 0.29
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.15 0.27 0.22
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.87 0.22 0.05
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.12 0.25 -0.06
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.65 -0.03 -0.30
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.69 0.29 0.27
15 sbh3_2 sbh3 -1 2 1.28 -1.73 -0.62 -0.02
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.15 0.31 0.55
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.59 0.09 0.36
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.40 0.31 0.58
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.51 0.34 0.55
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.70 0.28 0.49
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.84 0.04 0.42
22 teh2_2 teh2 -1 2 0.52 -0.80 0.11 0.28
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.07 0.41 0.47
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.65 -0.01 0.17
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.99 -0.10 0.07
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.08 -0.09 0.02
27 teh2_hi teh2 hi -1 1 1 0.80 -0.75 0.27 0.30
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.54 0.38 0.64
MD -0.81 0.11 0.23
MAD 0.81 0.25 0.29
RMSD 0.94 0.29 0.35