Basis Set Superposition Error Effects Cause the Apparent Nonexistence of the Ethene/Benzenium Ion Complex on the MP2 Potential Energy Surface

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23 Citations (Scopus)

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
Number of pages4
JournalJournal of Physical Chemistry A
Volume112
DOIs
Publication statusPublished - 6 Nov 2008

Keywords

  • AB-INITIO
  • INDOLE
  • WATER
  • PROTONATION
  • DISPERSION
  • TAUTOMERS
  • B3LYP

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