Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field

Name: Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field
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Jurečka, Petr; Šponer, Jiří; Hobza, Pavel

Number of the records: 1

Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field

1.

SYSNO ASEP	0100885
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field
Title	Povrch potenciální energie dimeru cytosinu: MP2 interakční energie v úplné bázi, CCSD(T) korekce a porovnání se silovým polem AMBER
Author(s)	Jurečka, Petr (UFCH-W) Šponer, Jiří (UFCH-W) Hobza, Pavel (UFCH-W)
Source Title	Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106 Roč. 108, - (2004), s. 5466-5471
Number of pages	6 s.
Language	eng - English
Country	US - United States
Keywords	cytosine dimer ; ab-initio calculations ; force-field
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z4055905 - UOCHB-X
Annotation	The complete basis set (CBS) limit of the MP2 interaction energy, and the CCSD(T) correction term determined for 17 stacked and 4H-bonded structures of the cytosine dimer. Results were used as benchmark data for comparison with AMBER force-field and previous lower-level QM data
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2005

Number of the records: 1