Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Cu complexes

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 1251-1259

  Weaver, Michael N ^a   Merz Jr , Kenneth M ^a  

^a University of Florida ^*  (United States)

Author keywords

Ab initio; Copper; Coupled cluster; Heat of formation

Indexed keywords

AB INITIO; AVERAGE ERRORS; BASIS SETS; CCSD; COPPER COMPLEXES; COUPLED CLUSTER; COUPLED-CLUSTER METHODS; CU COMPLEXES; DOUGLAS-KROLL; GEOMETRIC PARAMETER; HEAT OF FORMATION; HEATS OF FORMATION; RELATIVISTIC CORRECTION; SECOND ORDERS;

BOND LENGTH; CLUSTER ANALYSIS; COPPER; COPPER COMPOUNDS; ELECTRON TRANSITIONS; ERROR CORRECTION; MOLECULAR ORBITALS; SET THEORY; THERMOCHEMISTRY;

CHLORINE COMPOUNDS;

EID: 68249160919     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902953596     Document Type: Article

References (50)

1. J.P. Klinman, Chem. Rev. 96, 2541 (1996).
2. E.I. Solomon, R.K. Szilagyi, S. DeBeer George, and L. Basumallick, Chem. Rev. 104, 419 (2004).
3. K.A. Jorgensen and T.B. Poulsen, Chem. Rev. 108, 2903 (2008).
4. L.M. Stanley and M.P. Sibi, Chem. Rev. 108, 2887 (2008).
5. D.B. Rorabacher, Chem. Rev. 104, 651 (2004).
6. E. Ruiz, C. de Graaf, P. Alemany, and S. Alvarez, J. Phys. Chem. A 106, 4938 (2002).
7. C. Kolmel and R. Ahlrichs, J. Phys. Chem. 94, 5536 (1990).
8. L. Mahe, S.F. Boughdiri, and J.-C. Barthelat, J. Phys. Chem. A 101, 4224 (1997).
9. R. Terreaux, M. Domard, C. Viton, and A. Domard, Biomacromolecules 7, 31 (2006).
10. P.B. Balbuena, P.A. Derosa, and J.M. Seminario, J. Phys. Chem. B 103, 2830 (1999).
11. K. Pierloot, J.O.A. De Kerpel, U. Ryde, M.H.N. Olsson, and B.O. Roos, J. Am. Chem. Soc. 120, 13156 (1998).
12. F. Elustondo, J. Mascetti, and I. Papai, J. Phys. Chem. A 104, 3572 (2000).
13. L. Dang, H. Zhao, Z. Lin, and T.B. Marder, Organometallics 26, 2824 (2007).
14. M. Yamanaka and E. Nakamura, Organometallics 20, 5675 (2001).
15. M. Cascella, M.A. Cuendet, I. Tavernelli, and U. Rothlisberger, J. Phys. Chem. B 111, 10248 (2007).
16. Y. Dobrogorskaya, J. Mascetti, I. Papai, A. Nemukhin, and Y. Hannachi, J. Phys. Chem. A 107, 2711 (2003).
17. M. Illias, P. Furdik, and M. Urban, J. Phys. Chem. A 102, 5263 (1998).
18. D.A. Dixon, D. Feller, and K.A. Peterson, J. Chem. Phys. 115, 2576 (2001).
19. D. Feller and D.A. Dixon, J. Chem. Phys. 115, 3484 (2001).
20. D. Feller, D.A. Dixon, and J.S. Francisco, J. Phys. Chem. A 107, 1604 (2003).
21. L. Pollack, T.L. Windus, W.A. de Jong, and D.A. Dixon, J. Phys. Chem. A 109, 6934 (2005).
22. N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005).
23. N.B. Balabenov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006).
24. N.J. DeYonker, K.A. Peterson, G. Steyl, A.K. Wilson, and T.R. Cundari, J. Phys. Chem. A 111, 11269 (2007).
25. S. Li, K.A. Peterson, and D.A. Dixon, J. Chem. Phys. 128, 154301 (2008).
26. K.E. Riley and K.M. Merz, J. Phys. Chem. A 111, 6044 (2007).
27. **/LANL2DZ basis set coupled with density functional theory methods: prediction of heats of formation and ionization potentials for third row transition metal complexes, J. Phys. Chem. A (2008), submitted for publication.
28. M.N. Weaver, Y. Yang, K.M. Merz, Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexes, J. Phys. Chem. A (2008), submitted for publication.
29. V.S. Yungman (ed.), Thermal Constants of Substances Vol. 4 (Wiley, New York, 1999).
30. T. Bredow, G. Geudtner, and K. Jug, J. Comput. Chem. 22, 861 (2001).
31. 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. Fukuda, 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, V. Bakken, 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. Salvador, 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, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03 Revision D.01 (Gaussian, Inc., Wallingford CT, 2004).
32. J. Cizek, Adv. Chem. Phys. 14, 35 (1969).
33. G.D. Purvis and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
34. G.E. Scuseria, C.L. Janssen, and H.F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
35. G.E. Scuseria and H.F. Schaefer III, J. Chem. Phys. 90, 3700 (1989).
36. J.A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
37. R.J. Bartlett, J. Phys. Chem. 93, 1697 (1989).
38. For references describing the standard abbreviations and basic ab initio methods see the following:
39. W.J. Hehre, L. Radom, P.v.R. Schleyer, and J.A. Pople, Ab Initio Molecular Orbital Theory (Wiley-Interscience, New York, 1986).
40. T.A. Clark, A Handbook of Computational Chemistry (Wiley-Interscience, New York, 1985).
41. V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus, J. Chem. Phys. 109, 1223 (1998).
42. A. Schafer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
43. The Gaussian white paper dealing with thermochemistry is available on the web at the following URL: http://www.gaussian.com/g-whitepap/ thermo.htm.
44. The NIST chemistry WebBook is accessible at the following URL: http://webbook.nist.gov/chemistry/.
45. S.R. Langhoff and C.W. Bauschlicher Jr, Chem. Phys. Lett. 124, 241 (1986).
46. M. Douglas and N.M. Kroll, Ann. Phys. 82, 89 (1974).
47. B.A. Hess, Phys. Rev. A 32, 756 (1985).
48. B.A. Hess, Phys. Rev. A 33, 3742 (1986).
49. G. Jansen and B.A. Hess, Phys. Rev. A 39, 6016 (1989).
50. W.A. deJong, R.J. Harrison, and D.A. Dixon, J. Chem. Phys. 114, 48 (2001).