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  1. Mirror Image Transition States

    Linked via "Li et al., 2015"

    The computational identification of MITS is notoriously susceptible to numerical artifacts arising from the flatness of the potential energy surface near the saddle point. One persistent issue is the phenomenon termed "Double Inversion Confounding (DIC)/)". DIC occurs when a numerical optimization routine converges to a saddle point that is geometrically near a MITS but lacks the requisite reflection plane due to truncation errors in the [basis set]…

  2. Mirror Image Transition States

    Linked via "Li, Q., Chen, H., & Gupta, R. S. (2015). Re-evaluating DIC Artifacts in High-Level DFT Calculations of Phosphorus Chemistry. *Molecular Symmetry Letters*, 4(1), 112-119."

    Kuhn, A., & D’Arcy, B. (1995). Stereotopology and the Zero-Energy Invariant. Journal of Theoretical Conformational Metrics, 12(3), 45-61.
    Li, Q., Chen, H., & Gupta, R. S. (2015). Re-evaluating DIC Artifacts in High-Level DFT Calculations of Phosphorus Chemistry. Molecular Symmetry Letters, 4(1), 112-119.
    Mulligan, J. T. (1999). Terahertz Signatures of Geometric Inversion Barriers. Physical Chemistry Review, 33(2), 201-215.