Study combines DFT and MP2 approaches to enhance accuracy in predicting low-energy adduct structures, indicating improved modeling methods.
Accurate formation energies for weak boron–phosphorus Lewis adducts can be challenging because MP2 and density-functional treatments may mis-rank low-energy motifs on shallow potential-energy landscapes. Herein, we combine large-scale structure-library sampling...
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Okan Koeksal (2026) studied this question.
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