The long-standing problem of constructing a reliable and automated computational procedure to obtain the various thermochemical properties of organic molecules have been solved by our Connectivity-Based Hierarchy (CBH) � an automated method developed by us recently.The excellent performance of our hierarchy offers scope to accurately compute thermochemical properties for important systems such as biologically relevant amino acids and carbohydrates. In an initial application on amino acids, we have calculated the enthalpies of formation of the two naturally occurring sulfur containing amino acids. Our results confirm that MP2 or B3LYP methods with modest sized basis-sets are adequate in yielding reliable geometries and thermochemistry.The poster presents a detailed account of (a) the construction of the hierarchy, (b) results for reaction energies and heats of formations, (c) applications to amino acids and (d) future directions in CBH.

Development and application of the generalized connectivity-based hierarchy: Accurate thermochemistry for organic molecules

245th National Meeting (2013)

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