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9a,b is by 4.1 kcal/mol higher in energy than the square-planar paramagnetic isomer and by 13.8 kcal/mol higher than the ground-state diamagnetic structure where the hydride and one phosphine are trans to the empty coordination sites, in agreement with the work in ref 9c, d. Predicting the structural and spin-state preferences of the molecules of this type can be difficult without careful and accurate calculations.
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