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HEAVY28 results

Density functional: MPW1B95

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 -1.19 -0.01 0.45
2 bih3_h2o bih3 h2o -1 1 1 2.49 -0.52 0.18 0.16
3 bih3_h2s bih3 h2s -1 1 1 1.36 -0.98 0.00 0.17
4 bih3_hcl bih3 hcl -1 1 1 0.77 -0.75 0.03 0.03
5 bih3_hbr bih3 hbr -1 1 1 0.98 -0.95 0.01 0.10
6 bih3_hi bih3 hi -1 1 1 1.30 -1.14 -0.21 0.40
7 bih3_nh3 bih3 nh3 -1 1 1 0.60 -0.32 0.06 0.15
8 pbh4_2 pbh4 -1 2 1.25 -1.11 0.10 0.64
9 pbh4_bih3 pbh4 bih3 -1 1 1 0.55 -0.80 -0.02 0.09
10 pbh4_h2o pbh4 h2o -1 1 1 0.36 -0.44 -0.18 -0.19
11 pbh4_hcl pbh4 hcl -1 1 1 0.75 -0.63 0.29 0.15
12 pbh4_hbr pbh4 hbr -1 1 1 0.93 -0.84 0.38 0.19
13 pbh4_hi pbh4 hi -1 1 1 1.18 -1.29 0.24 0.21
14 pbh4_teh2 pbh4 teh2 -1 1 1 0.65 -0.88 -0.01 0.01
15 sbh3_2 sbh3 -1 2 1.28 -1.16 -0.18 0.47
16 sbh3_h2o sbh3 h2o -1 1 1 1.57 -0.47 -0.10 0.01
17 sbh3_h2s sbh3 h2s -1 1 1 1.06 -0.74 -0.15 0.01
18 sbh3_hcl sbh3 hcl -1 1 1 2.02 -0.67 -0.02 0.11
19 sbh3_hbr sbh3 hbr -1 1 1 1.89 -0.78 0.00 0.13
20 sbh3_hi sbh3 hi -1 1 1 1.49 -0.93 -0.02 0.18
21 sbh3_nh3 sbh3 nh3 -1 1 1 2.84 -0.57 0.12 0.28
22 teh2_2 teh2 -1 2 0.52 -0.94 -0.12 0.00
23 teh2_h2o teh2 h2o -1 1 1 0.68 -0.44 -0.08 -0.05
24 teh2_h2s teh2 h2s -1 1 1 0.48 -0.69 -0.12 0.03
25 teh2_hcl teh2 hcl -1 1 1 1.23 -0.86 -0.09 0.01
26 teh2_hbr teh2 hbr -1 1 1 1.22 -0.88 -0.02 0.17
27 teh2_hi teh2 hi -1 1 1 0.80 -0.91 -0.04 -0.03
28 teh2_nh3 teh2 nh3 -1 1 1 3.35 -0.57 0.18 0.24
MD -0.80 0.01 0.15
MAD 0.80 0.10 0.17
RMSD 0.84 0.14 0.23