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HEAVY28 results

Density functional: mPW1PW91

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 -1.47 0.14 0.97
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.98 0.07 0.33
3 bih3_h2s bih3 h2s -1 1 1 1.36 -1.41 -0.04 0.52
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.93 0.13 0.32
5 bih3_hbr bih3 hbr -1 1 1 0.98 -1.11 0.18 0.51
6 bih3_hi bih3 hi -1 1 1 1.30 -1.27 0.01 0.97
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.46 0.12 0.28
8 pbh4_2 pbh4 -1 2 1.25 -1.81 -0.08 0.79
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.84 0.24 0.48
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.53 -0.07 -0.12
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -1.13 0.19 0.17
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -1.33 0.38 0.31
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.68 0.41 0.62
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.95 0.26 0.41
15 sbh3_2 sbh3 -1 2 1.28 -1.66 -0.28 0.96
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.43 0.12 0.48
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.70 0.13 0.53
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.43 0.46 0.94
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.52 0.55 1.02
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.66 0.58 1.12
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.87 0.16 0.76
22 teh2_2 teh2 -1 2 0.52 -1.00 0.15 0.50
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.61 -0.05 0.07
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.87 -0.07 0.28
25 teh2_hcl teh2 hcl -1 1 1 1.23 -1.18 -0.08 0.35
26 teh2_hbr teh2 hbr -1 1 1 1.22 -1.20 0.04 0.51
27 teh2_hi teh2 hi -1 1 1 0.80 -0.92 0.34 0.49
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.77 0.33 0.79
MD -0.99 0.15 0.55
MAD 0.99 0.20 0.56
RMSD 1.06 0.25 0.63