Article ID Journal Published Year Pages File Type
5393121 Computational and Theoretical Chemistry 2015 5 Pages PDF
Abstract

•ccCA achieves an MAD of 0.80 kcal mol−1 for the ΔHf's of the G2/97 molecule set.•CCSD(T,FC1)/aug-cc-pCV∞Z-DK has an MAD of 0.87 kcal mol−1 for the G2/97 set.•ccCA can result in >90% computational time savings over CCSD(T).

Enthalpies of formation have been calculated for the 147 molecules of the G2/97 data set using the correlation consistent Composite Approach (ccCA) to assess the ability of this approach to achieve its presumed CCSD(T)-level accuracy. The calculated enthalpies of formation from the G2/97 data set were compared to enthalpies computed at the CCSD(T,FC1)/aug-cc-pCV∞Z-DK level of theory. Deviations of both ccCA and CCSD(T) enthalpies from experiment have been evaluated. ccCA results in a mean absolute deviation (MAD) of 0.80 kcal mol−1 from experiment while CCSD(T) has an MAD of 0.87 kcal mol−1. The MAD of the ccCA enthalpies from the CCSD(T,FC1)/aug-cc-pCV∞Z-DK enthalpies is 0.84 kcal mol−1.

Graphical abstractDownload high-res image (115KB)Download full-size image

Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, ,