Comment on “To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers” [Chem. Phys. Lett. 459 (2008) 164-166]

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Abstract

A Letter by Gu et al. [Chem. Phys. Lett. 459 (2008) 164-166] presented MP2/6-31+G(d) and MP2/TZVPP stacking energies for the uracil and thymine dimers, with the aim to assess the performance of the new M06-2X density functional. However, the stacking energies were not corrected for the basis set superposition error (BSSE). Here we show that correction for this error dramatically changes the results. BSSE correction severely reduces the stacking energy of the thymine dimer, whereas the stacked uracil dimer structure considered by Gu et al. is not even a minimum on the MP2/6-31+G(d) potential energy surface.
Original languageEnglish
Pages (from-to)206-208
JournalChemical Physics Letters
Volume473
DOIs
Publication statusPublished - 2009

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