Basis set superposition error effects cause the apparent non-existence of the ethene/benzenium ion complex on the MP2 potential energy surface

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Abstract

In a recent Letter (J. Phys. Chem. A 2008, 112, 6399) Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used. We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors.
Original languageEnglish
Pages (from-to)11017–11020
JournalJournal of Physical Chemistry A
Volume112
DOIs
Publication statusPublished - 2008

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