Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study

Ahmet Altun, Frank Neese and Giovanni Bistoni
Beilstein J. Org. Chem. 2018, 14, 919–929. https://doi.org/10.3762/bjoc.14.79

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Supporting Information File 1: The Cartesian coordinates of the optimized structures; the individual and total DLPNO-CCSD(T)/LED energies computed with aug-cc-pVTZ and aug-cc-pVQZ; and HF-SAPT and DFT-SAPT energies computed with aug-cc-pVTZ and aug-cc-pVQZ. The energetics includes CBS, BSSE, and BSSE-followed CBS corrected values.
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Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
Ahmet Altun, Frank Neese and Giovanni Bistoni
Beilstein J. Org. Chem. 2018, 14, 919–929. https://doi.org/10.3762/bjoc.14.79

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Altun, A.; Neese, F.; Bistoni, G. Beilstein J. Org. Chem. 2018, 14, 919–929. doi:10.3762/bjoc.14.79

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