Author(s)

Bing He^1,2, Hongwei Zhou^1,3*, Fan Yang¹, Wai-Kee Li⁴

¹Molecular Design Institute, Chengdu Normal University, Chengdu, China.
²State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, Sichuan University, and Collaborative Innovation Center for Biotherapy, Chengdu, China.
³IPNL, UMR IN2P3-CNRS-UCBL 5822, Villeurbanne, France.
⁴Department of Chemistry, The Chinese University of Hong Kong, Hong Kong, China.

A calculation method for heats of formation (HOF, referred to as △H_f) based on the density functional theory (DFT) is presented in this work. Similar to Gaussian-3 theory, the atomic scheme is applied to calculate the heats of formation of the molecules. In this method, we have modified the formula for calculation of Gaussian-3 theory in several ways, including the correction for diffuse functions and the correction for higher polarization functions. These corrections are found to be significant. The average absolute deviation from experiment for the 164 calculated heats of formation is about 1.9 kcal·mol^?1, while average absolute deviation from G3MP2 for the 149 (among the 164 molecules, 15 large-sized molecules can not be calculated at the G3MP2 level) calculated heats of formation is only about 1.9 kcal·mol^?1. It indicates that the present method can be applied to predict the heats of formation of medium-sized and large-sized molecules, while the heats of formation of these molecules using Gaussian-3 theory are much difficult, even impossible, to calculate. That is, this method provides a choice in the calculation of △H_f for medium-sized and large-sized molecules.

Heats of Formation, Gaussian-3 Theory, Energy, Absolute Deviation

He, B. , Zhou, H. , Yang, F. and Li, W. (2015) A Method for Calculating the Heats of Formation of Medium-Sized and Large-Sized Molecules. Open Journal of Physical Chemistry, 5, 71-86. doi: 10.4236/ojpc.2015.53008.