There has been an aruguement whether one can achieve reasonable modeling results without employing the �p�-orbital in computational chemistry. In order to investigate the importance of �p�-orbital in the modeling, a series of metal-hydrides were used to investigate to see if there was a significant change and the molecules reaction to the loss of the �p� orbital.  Three difference basis sets, 6-311++G, 6-311G, 6-31G, with different size of ECP core were used to compare the geometric and electronic difference as the results of �p�-orbital. Gaussian 09 was used for all the geometry optimization and a separate frequency calculation was performed to confirm the minimal. Stationary points for these models showed zero imaginary vibrational frequency derived from a vibrational frequency analysis.

How important is �p�-orbital in computational modeling

247th National Meeting (2014)

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