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Jan M.L. Martin (537232)
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Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n ‑Alkane Chains
by
Golokesh Santra (6824864)
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Jan
M.L
.
Martin
(
537232
)
Published 2022
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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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Related Subjects
)/ aug
)]- based post
>‑ alkane chains
Biochemistry
Biological Sciences not elsewhere classified
Biophysics
Cancer
Chemical Sciences not elsewhere classified
Evolutionary Biology
Physiology
Space Science
accurate methods
aconf12 set
aconfl set
based methods tested
basis set
best pick among
canonical mp2
ccsd
composite scheme
conformational energies
conformer energies
conventional ccsd
cutoffs improves
cutpno </ sub
dodecane conformers
e
error statistics
explicitly correlated dlpno
f12 *)- mp2
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