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[21] In the neutral molecule a cc-pvtz[22] basis set was employed for all atoms excepted for tin, while an aug-cc-pvtz[22] basis set was employed in the dianion for all non-metallic atoms. An effective core potential was used to represent the core 46 electrons on the tin atom, a SDB-cc-pvtz[23] basis set was used on the neutral molecule, while a SDB-aug-cc-pvtz1[23] basis set was used on the dianion for the tin atom. Two functionals were used in the DFT calculations, a B3LYP1[24] functional and a MPW1K1[25] functional. In both cases the INT = ULTRAFINE parameter was used to define the numerical grid.
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