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• W2159075520 abstract "Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for MnX6, X = H2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory." @default.
• W2159075520 created "2016-06-24" @default.
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• W2159075520 date "2003-08-30" @default.
• W2159075520 modified "2023-10-16" @default.
• W2159075520 title "Modelling of Octahedral Manganese II Complexes with Inorganic Ligands: A Problem with Spin-States" @default.
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• W2159075520 doi "https://doi.org/10.3390/i4080503" @default.
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