Omega | Dr. Ravindra Shinde
Dr. Ravindra Shinde
Dr. Ravindra Shinde
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Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels
We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. When compared to the EOM-CCSD spectrum, an excellent agreement is provided by CAM-B3LYP functional, followed by ωB97xD functional.
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