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Chemical Physics Letters, Vol.316, No.1-2, 171-175, 2000
Geometries and vibrational frequencies for calcium and strontium radical salts of C5H5, C5H4CH3, C4H4N, and BH4
Geometries and vibrational frequencies for the ground states of a variety of metal-ligand alkaline earth radical salts of calcium and strontium are computed using the B3LYP density functional method with 6-31 + + G** and DZVP basis sets. We consider the ring ligands C5H5, C5H4CH3, and C4H4N, and the tridentate ligand BH4 that have been studied in the gas phase.