(Q58738606)

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Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

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Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule (English)

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Amir Karton

1

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Branko Ruscic

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Branko Ruscic

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2

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Jan M.L. Martin

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Jan M.L. Martin

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3

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publication date

June 2007

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published in

Computational and Theoretical Chemistry

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volume

811

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issue

1-3

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page(s)

345-353

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10.1016/J.THEOCHEM.2007.01.013

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(Q58738606)

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule

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