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October 3, 2024The Journal of Physical Chemistry A

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

Sangeeta Rajpurohit Vyshnavi Vennelakanti Heather J. Kulik

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Abstract

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally characterized iron spin-crossover (SCO) complexes [Vennelakanti, V.;

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Cite This Study

Rajpurohit et al. (2024) studied this question.

synapsesocial.com/papers/68e55db8e2b3180350efb831 https://doi.org/10.1021/acs.jpca.4c05046

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