| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379362 | Chemical Physics Letters | 2016 | 5 Pages |
Abstract
•We calculate post-CCSD(T) atomization energies of n-alkanes by means of W4 theory.•Post-CCSD(T) contributions to the TAE increase linearly with the size of the n-alkane.•The post-CCSD(T) contributions to the TAE of hexane reach 0.65 kcal/mol.•Post-CCSD(T) contributions to the TAE of decane are expected to exceed 1 kcal/mol.
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