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39 0 2. 39 0 1. 98.4 cm -1. 0 0 0. 99.6 cm -1. Conclusion. Corrected mode description of inversion ~250 cm -1 vs ~100 cm -1 DFT based methods lead to erroneous results Significant change in geometry from the singlet states EOM-CCSD based methods best for the excited states of 2CHO.

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  1. 3902 3901 98.4 cm-1 000 99.6 cm-1

  2. Conclusion • Corrected mode description of inversion • ~250 cm-1vs ~100 cm-1 • DFT based methods lead to erroneous results • Significant change in geometry from the singlet states • EOM-CCSD based methods best for the excited states of 2CHO

  3. Future Work • Multiconfigurational and explicitly multireference methods for excited states • CASSCF • NEVPT2 • Expansion of EOM-EE-CCSD results in a triple zeta basis set

  4. Acknowledgements • UW-Eau Claire • Dr. Christine Morales • Northwestern University • Dr. Rick Van Duyne • Dr. George Schatz • iOpenShell Center (USC/Krylov Group) • Dr. KadirDiri • Funding • National Science Foundation #CHE-0848615 • Camille and Henry Dreyfus Foundation, Inc. (Henry Dreyfus Teacher-Scholar Award) • UW-Eau Claire Office of Research and Sponsored Programs

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