✦ LIBER ✦

QCISD(T) and B3LYP can correctly describe the EA of B, Al, and Ga

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 101 KB
Volume: 66
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)66:4<285::aid-qua4>3.0.co;2-r

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✦ Synopsis

The electron affinities EA of B, Al, and Ga are determined accurately at Ž . Ž . Ž . the CCSD T , QCISD T , and B3LYP levels of theory. The failure of the QCISD T and B3LYP methods reported by Jursic is attributed to his treating the wrong state of the ion.

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