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Comparison of experiment and theory for rHZn

Species with coordinate rHZn
Species Name
ZnH Zinc monohydride
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets

rms differences (calculated - experiment) in Å
Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ
hartree fock HF 1 0.025    
density functional B3LYP 1 0.007 1 0.017  
wB97X-D     1 0.008
B97D3     1 0.020
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.002    
Coupled Cluster CCSD   1 0.015 1 0.020
6-31G* cc-pVTZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.