Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer

ChemPhysChem

Volumn 9, Issue 11, 2008, Pages 1636-1644

  Pitoňák, Michal ^a   Riley, Kevin E ^a   Neogrády, Pavel ^b   Hobza, Pavel ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b Physics and Informatics   (Slovakia)

Author keywords

Ab initio calculations; Correlation energy; Hydrogen bonds; Nucleotides; Stacking interactions

Indexed keywords

AROMATIC COMPOUNDS; BINDING ENERGY; CALCULATIONS; COMPUTATION THEORY; DISPERSIONS; EXTRAPOLATION; HYDROGEN BONDS; NUCLEOTIDES; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

AB INITIO CALCULATIONS; COMPLETE BASIS SET LIMIT; COMPUTATIONAL PROCEDURES; CORRELATION ENERGY; INTERACTION ENERGIES; RELIABILITY AND ROBUSTNESS; STACKING INTERACTION; SYMMETRY ADAPTED PERTURBATION THEORY;

DIMERS;

EID: 49649120643     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800286     Document Type: Article

References (37)

1. P. Jurečka, J. Šponer, J. Černy, P. Hobza, Phys. Chem. Chem. Phys. 2006, 8, 1985-1993.
2. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, A. K. Wilson, Chem. Phys. Lett. 1998, 286, 243-252.
3. I. K. Yanson, A. B. Teplitsky, L. F. Sukhodub, Biopolymers 1979, 18, 1149-1170.
4. G. Jansen, A. Hesselmann, J. Phys. Chem. A 2001, 105, 11156-11157.
5. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 357, 464-470.
6. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 362, 319-325.
7. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2003, 367, 778-784.
8. A. Hesselmann, G. Jansen, Phys. Chem. Chem. Phys. 2003, 5, 5010-5014.
9. M. Korth, A. Luchow, S. Grimme, J. Phys. Chem. A 2008, 112, 2104-2109.
10. E. C. Lee, D. Kim, P. Jurečka, P. Tarakeshwar, P. Hobza, K. S. Kim, J. Phys. Chem. A 2007, 111, 3446-3457.
11. T. Janowski, P. Pulay, Chem. Phys. Lett. 2007, 447, 27-32.
12. E. R. Johnson, R. A. Wolkow, G. A. DiLabio, Chem. Phys. Lett. 2004, 394, 334-338.
13. P. Jurečka, J. Černy, P. Hobza, D. R. Salahub, J. Comput. Chem. 2007, 28, 555-569.
14. a) S. Grimme, J. Comput. Chem. 2004, 25, 1463-1473;
15. b) S. Grimme, J. Comput. Chem. 2006, 27, 1787-1799.
16. Y. Zhao, D. G. Truhlar, Phys. Chem. Chem. Phys. 2005, 7, 2701-2705.
17. Y. Zhao, N. E. Schultz, D. G. Truhlar, J. Chem. Theory Comput. 2006, 2, 364-382.
18. Y. Zhao, D. G. Truhlar, J. Phys. Chem. A 2006, 110, 13126-13130.
19. Y. Zhao, D. G. Truhlar, Org. Lett. 2006, 8, 5753-5755.
20. Y. Zhao, D. G. Truhlar, J. Chem. Phys. 2006, 125, 194101.
21. Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2007, 3, 289-300.
22. a) J. J. Zheng, Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2007, 3, 569-582;
23. b) Y. Zhao, D. G. Truhlar, Acc. Chem. Res. 2008, 41, 157-167.
24. G. Karlstrom, R. Lindh, P. A. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P. O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrády, L. Seijo, Comput. Mater. Sci. 2003, 28, 222-239.
25. Gaussian03 (Revision C.02) M. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fuduka, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvator, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, Gill, P. M. W., B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
26. H. Koch, A. S. de Meras, T. B. Pedersen, J. Chem. Phys. 2003, 118, 9481-9484.
27. R. A. Distasio, M. Head-Gordon, Mol. Phys. 2007, 105, 1073-1083.
28. Molpro 7 Version 2006.1, H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. R. Mura, A. Nicklaß, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, 2006.
29. P. Neogrády, F. Aqulinate, J. Noga, M. Pitoňák, M. Urban, unpublished results.
30. J. Noga, P. Valiron, Mol. Phys. 2005, 103, 2123-2130.
31. P. Neogrády, M. Pitoňák, M. Urban, Mol. Phys. 2005, 103, 2141-2157.
32. M. Pitoňák, P. Neogrády, V. Kello, M. Urban, Mol. Phys. 2006, 104, 2277-2292.
33. M. Pitoňák, F. Holka, P. Neogrády, M. Urban, J. Mol. Struct. Theochem 2006, 768, 79-89.
34. P. Dedikova, M. Pitoňák, P. Neogrády, M. Urban, DOI: jp-2008-033903.R2.
35. P. Slavíček, R. Kalus, P. Paska, I. Odvarkova, P. Hobza, A. Malijevsky, J. Chem. Phys. 2003, 119, 2102-2119.
36. R. Sedlak, P. Jurečka, P. Hobza, J. Chem. Phys. 2007, 127, 075104.
37. M. O. Sinnokrot, C. D. Sherrill, J. Phys. Chem. A 2006, 110, 10656-10668.