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)/ 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