We have developed a generalized thermochemical hierarchy applicable for all closed shell organic molecules. In this chemically intuitive, structure-based approach, the connectivity of the atoms in an organic molecule is used to construct our �Connectivity-Based Hierarchy� (CBH). It requires no prior knowledge of the bond-types or hybridizations in the organic molecule, and the different rungs of the hierarchy are generated by a completely automated computer program. Our hierarchy yields accurate enthalpies of formation for a broad range of organic molecules using density functional as well as wavefunction-based methods, and provides a definitive solution to the widespread inconsistencies seen in previous approaches in this area. The excellent performance of our hierarchy offers scope to accurately compute thermochemical properties for important systems such as biologically relevant amino acids and carbohydrates. Our theoretical approach as well as results from novel applications will be presented. 

Theoretical thermochemistry for large molecules: Development of the generalized connectivity-based hierarchy

244th National Meeting (2012)

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