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AIMD study of the SCO [Fe(tpen)] 2+  complex in acetonitrile: radial distribution functions and running coordination numbers characterizing its solvation structure in the HS state.

rsc advances

Spin-state dependence of the structural and vibrational properties of solvated iron(ii) polypyridyl complexes from AIMD simulations: III. [Fe(tpen)]Cl2 in acetonitrile