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November 15, 2012The Journal of Organic Chemistry

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

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Authors

HKHolger KruseWaterNSWLGLars GoerigkThe University of Melbourne
Stefan Grimme
Stefan GrimmeKarlsruhe Institute of Technology

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Kruse et al. (2012) studied this question.

synapsesocial.com/papers/69da7e45a6045d71bfa3ce1chttps://doi.org/10.1021/jo302156p
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