Achieving quantitative accuracy in the prediction of energetic properties can become challenging for transition metal species due to increasing computational costs and, often, increasing molecular complexity. Developments by our group and applications that have provided insight about energetic predictions for catalysis, the theoretical strategies used for the predictions (i.e., density functional approximations, and <i>ab initio</i> single and multi-reference strategies), and strategies for dramatically decreasing costs will be highlighted. Specifically, the correlation consistent Composite Approach (ccCA), which has been utilized for many hundreds of main groups species, will be discussed, focusing upon recent efforts for transition metal chemistry. Density functional approaches will also be discussed.

Thermochemical predictions for transition metal species: From DFT to <i>ab initio</i> approaches

256th National Meeting (2018)

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Thermochemical predictions for transition metal species: From DFT to ab initio approaches