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

Tanja van Mourik

doi:10.1021/jp806986t

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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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 language	English
Pages (from-to)	11017-11020
Number of pages	4
Journal	Journal of Physical Chemistry A
Volume	112
DOIs	https://doi.org/10.1021/jp806986t
Publication status	Published - 6 Nov 2008

Keywords

AB-INITIO
INDOLE
WATER
PROTONATION
DISPERSION
TAUTOMERS
B3LYP

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10.1021/jp806986t

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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.",

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AB - 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.

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KW - INDOLE

KW - WATER

KW - PROTONATION

KW - DISPERSION

KW - TAUTOMERS

KW - B3LYP

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JF - Journal of Physical Chemistry A

ER -

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

Abstract

Keywords

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