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Supporting Computational Data for CASPT2 Molecular Geometries of Fe(II) Spin-Crossover Complexes
Brian Finney, Sabyasachi Roy Chowdhury, Clara Kirkvold, and Bess Vlaisavljevich
Cartesian coordinates for optimized geometries and outputs for CASPT2 optimizations for the work presented in this publication.
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Supporting Computational Data for Orbital Energy Mismatch Engenders High-Spin Ground States in Heterobimetallic Complexes.
Bess Vlaisavljevich and Brian Finney
Output files for the CASPT2 calculations.