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Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n ‑Alkane Chains
by
Golokesh Santra (6824864)
,
Jan M.L. Martin (537232)
Published 2022
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Golokesh Santra (6824864)
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Jan M.L. Martin (537232)
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)/ aug
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)]- based post
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>‑ alkane chains
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Biochemistry
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accurate methods
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aconf12 set
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canonical mp2
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conformational energies
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dodecane conformers
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e
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error statistics
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