Benchmarking evaluates indirect nuclear spin–spin couplings in molecules, indicating optimization effects on results.
We benchmark the effect of the geometry optimization in B3LYP, PBE0 and M06L calculations of indirect nuclear spin–spin coupling constants in 13 electron correlation-rich small molecules against high-level CC3 reference values from a previous study.
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Küçükefe et al. (2026) studied this question.
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