Prasenjit Seal et al.
The Journal of chemical physics, 136(3), 034306-034306 (2012-01-28)
The purpose of the present investigation is to calculate partition functions and thermodynamic quantities, viz., entropy, enthalpy, heat capacity, and Gibbs free energies, for 1-butanol, 2-methyl-1-propanol, and butanal in the vapor phase. We employed the multi-structural (MS) anharmonicity method and