Benchmarking Compound Computational Methods Against Methyl Nitrite

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Clifford LeMaster


Methyl nitrite is a seven atom molecule. It contains four heavy atoms, which refers to anything other than Hydrogen for a computational chemist calls. Methyl nitrite rotates between a stable cis (or syn) and a less stable trans (or anti) conformation. Gas-phase NMR data has been previously gathered to determine the kinetic constant of this isomerization, and data has been gathered on free energy, enthalpy, and entropy of both syn and anti conformers. It is the purpose of the current research to determine if high accuracy computational methods can replicate this data. The computational methods used will include Complete Basis Set (CBS) methods, Gaussian (G) methods, and Weiszman (W) methods all of varying order.

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