Thermo-electrochemical generation capabilities of octahedral spin crossover complexes of Mn(II), Fe(II) and Co(II) with N-donor ligands and benzoate counter ion

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Brian A. Finney ◽  
Sabyasachi Roy Chowdhury ◽  
Clara Kirkvold ◽  
Bess Vlaisavljevich

Using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes are reported. This approach is tested on a series of Fe(II) complexes with different sizes, ranging from 13...


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