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The Acetylene-Ammonia Dimer as a Prototypical C�HN Hydrogen-Bonded System: An Assessment of Theoretical Procedures

Hartmann, Michael; Radom, Leo


The effect of a variety of theoretical methods (HF, B3-LYP, MP2, QCISD, and CCSD(T)) and basis sets (from 6-31G(d) to 6-311+G(3df,2p)) on the calculated geometry and dimerization energy of the acetylene-ammonia dimer HCCH⋯NH3 is examined. The dimer has

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
Source: Journal of Physical Chemistry A


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