Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexes.

ABSTRACT: Heats of formation were calculated using coupled-cluster methods for a series of zinc complexes. The calculated values were evaluated against previously conducted computational studies using density functional methods as well as experimental values. Heats of formation for nine neutral ZnX(n) complexes [X = -Zn, -H, -O, -F2, -S, -Cl, -Cl2, -CH3, (-CH3)2] were determined at the CCSD and CCSD(T) levels using the 6-31G** and TZVP basis sets as well as the LANL2DZ-6-31G** (LACVP**) and LANL2DZ-TZVP hybrid basis sets. The CCSD(T)/6-31G** level of theory was found to predict the heat of formation for the nonalkyl Zn complexes most accurately. The alkyl Zn species were problematic in that none of the methods that were tested accurately predicted the heat of formation for these complexes. In instan

SUBMITTER: Weaver MN 

PROVIDER: S-EPMC2903681 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature