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Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer
- 1.0315796 - ÚOCHB 2009 RIV DE eng J - Journal Article
Pitoňák, Michal - Riley, Kevin Eugene - Neogrady, P. - Hobza, Pavel
Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer.
[Přesné CCSD(T) a DFT-SAPT stabilizační energe dimeru uracilu pro patrové struktury a struktury s vodíkovou vazbou.]
ChemPhysChem. Roč. 9, č. 12 (2008), s. 1636-1644. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT LC512
Grant - others:SRDA(SK) APVV-20-018405
Institutional research plan: CEZ:AV0Z40550506
Keywords : ab initio calculations * correlation energy * hydrogen bonds * nucleotides * stacking interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.636, year: 2008
The CCSD(T) interaction energies for the H-bonded and stacked structures of the uracil dimer are determined at the aug-cc-pVDZ and aug-cc-pVTZ levels. On the basis of these calculations we can construct the CCSD(T) interaction energies at the complete basis set (CBS) limit.
CCSD(T) interační energie dimeru uracilu pro patrové struktury a struktury s vodíkovou vazbou byly určeny pomocí aug-cc-pVDZ and aug-cc-pVTZ bazí. CCSD(T) interační energie byla určena na úrovní kompletního bázového limitu.
Permanent Link: http://hdl.handle.net/11104/0165895
Number of the records: 1