How to explain very small singlet-triplet energy difference?

19 June 2025 0 5K Report

For a molecule containing actinide, the energy difference between triplet and singlet spin state is very small (0.3 kcal/mol) at B3LYP/6-31G*~SDD, and the energy of triplet molecule is lower than that of singlet molecule. So the question is that how to understand this phenomenon or how to deal with this situation?

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