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The efficiency and accuracy of predicting spin ground states, transition temperatures, and spin pairing energies in 3d-metal spin crossover complexes depend significantly on the specific density functional theory (DFT) method applied. Novelty: ClaimNovelty.INCREMENTAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

A systematic comparison of density functional methods for determining spin-state energy gaps and spin transition temperature of spin crossover complexes

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