A correlation-consistent basis set for Fe
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- Ricca, A. & Bauschlicher Jr, C. Theor Chem Acc (2001) 106: 314. doi:10.1007/s002140100279
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A series of correlation-consistent basis sets are developed for Fe. Our best computed 5F–5D separation in the Fe atom is in excellent agreement with experiment. Our best estimate for the FeCO D0 value is in good agreement with experiment. The 5Σ−–3Σ− separation in FeCO has an error of 3.6 kcal/mol; while the origin of this error is not clear, it is probably not due to the basis set.