title: Improved modification for the density-functional theory calculation of thermodynamic properties for C-H-O composite compounds.
abstract: A three-parametric modification equation and the least-squares approach are adopted to calibrating hybrid density-functional theory energies of C(1)-C(10) straight-chain aldehydes, alcohols, and alkoxides to accurate enthalpies of formation DeltaH(f) and Gibbs free energies of formation DeltaG(f), respectively. All calculated energies of the C-H-O composite compounds were obtained based on B3LYP6-311++G(3df,2pd) single-point energies and the related thermal corrections of B3LYP6-31G(d,p) optimized geometries. This investigation revealed that all compounds had 0.05% average absolute relative error (ARE) for the atomization energies, with mean value of absolute error (MAE) of just 2.1 kJ/mol (0.5 kcal/mol) for the DeltaH(f) and 2.4 kJ/mol (0.6 kcal/mol) for the DeltaG(f) of formation.
authors.affiliation: Department of Applied Chemistry, Chung Cheng Institute of Technology, National Defense University, Ta Hsi, Taoyuan 33509, Taiwan, Republic of China. mcliu@ccit.edu.tw
authors.forename: Min Hsien
authors.initials: MH
authors.lastname: Liu
authors.forename: Cheng
authors.initials: C
authors.lastname: Chen
authors.forename: Yaw Shun
authors.initials: YS
authors.lastname: Hong