Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Journal of Chemical Physics

Volumn 127, Issue 15, 2007, Pages

  Grimes, Thomas V ^a   Wilson, Angela K ^a   Deyonker, Nathan J ^a   Cundari, Thomas R ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ERROR ANALYSIS; HYDROGEN; REACTION KINETICS;

ERROR METRICS; HYDROGEN TRANSFER REACTIONS; TRANSITION STATE ENERGY;

EXCITED STATES;

EID: 39349110046     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2790011     Document Type: Article

References (37)

1. (a) J. M. L. Martin and G. de Oliveira, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479249 111, 5 (1999); (b) A. D. Boese, M. Oren, O. Atasoylu, J. M. L. Martin, M. Kállay, and J. Gauss, J. Chem. Phys. JCPSA6 0021-9606 120, 9 (2004); (c) A. Karton, E. Rabinovich, J. M. L. Martin, and B. Ruscic, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2348881 125, 144108 (2006).
2. A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vázquez, and J. F. Stanton, J. Chem. Phys. JCPSA6 0021-9606 121, 23 (2004).
3. (a) N. J. DeYonker, T. R. Cundari, and A. K. Wilson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2173988 124, 114104 (2006); (b) N. J. DeYonker, T. V. Grimes, S. Yockel, A. Dinescu, B. Mintz, T. R. Cundari, and A. K. Wilson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2236116 125, 104111 (2006).
4. N. J. DeYonker, K. A. Peterson, G. Steyl, A. K. Wilson, and T. R. Cundari, " Quantitative Computational Thermochemistry of Transition Metal Complexes.," J. Phys. Chem. A JPCAFH 1089-5639 (in press); D. S. Ho, N. J. DeYonker, A. K. Wilson, and T. R. Cundari, J. Phys. Chem. A JPCAFH 1089-5639 110, 31 (2006); N. J. DeYonker, D. S. Ho, A. K. Wilson, and T. R. Cundari, " Computational s-block Thermochemistry with the Correlation Consistent Composite Approach and G3.," J. Phys. Chem. (in press).
5. P. Blowers, X. Zheng, and K. Homan, Chem. Eng. Commun. CEGCAK 0098-6445 190, 1233 (2003).
6. S. C. Althorpe and D. C. Clary, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.54.011002.103750 54, 493 (2003).
7. A. Fernández-Ramos, J. A. Miller, S. J. Klippenstein, and D. G. Truhlar, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 106, 4518 (2006).
8. T. N. Truong and T. J. Evans, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100089a032 98, 9558 (1994); J. C. Corchado, J. Espinosa-García, W.-P. Hu, I. Rossi, and D. G. Truhlar, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100002a037 99, 687 (1995); J. C. Corchado, J. Espinosa-Garía, O. Roberto-Neto, Y.-Y. Chuang, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp980936i 102, 4899 (1998); Z.-F. Xu, S.-M. Li, Y.-X. Yu, Z.-S. Li, and C.-C. Sun, J. Phys. Chem. A JPCAFH 1089-5639 103, 4910 (1999).
9. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045141s 109, 2012 (2005).
10. B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp000497z 104, 4811 (2000).
11. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478676 110, 7650 (1999).
12. J. T. Jodkowski, M.-T. Rayez, J.-C. Rayez, T. B́rcez, and S. Dób́, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp984367q 103, 3750 (1999); M. R. Hand, C. F. Rodriquez, I. H. Williams, and G. C. Balint-Kurt, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp980838x 102, 5958 (1998); T. D. Fridgen and T. B. McMahon, J. Phys. Chem. A JPCAFH 1089-5639 107, 668 (2003); P. L. Fast, M. L. Sánchez, and D. G. Truhlar, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00493-5 306, 407 (1999); M. G. Bryukov, I. R. Slagle, and V. D. Knyazev, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0106505 105, 6900 (2001); H. Basch and S. Hoz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp970011n 101, 4416 (1997); S. P. So, Chem. Phys. Lett. CHPLBC 0009-2614 313, 307 (1999); M. Schwartz, P. Marshall, R. J. Berry, C. J. Ehlers, and G. A. Petersson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9822891 102, 10074 (1998); J. Korchowiec, S. Kawahara, K. Matsumura, T. Uchimaru, and M. Sugie, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp984810x 103, 3548 (1999); B. S. Jursic, THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(99)00326-7 499, 223 (2000); X. Yu, S.-M. Li, J.-Y. Liu, Z.-F. Xu, Z.-S. Li, and C.-C. Sun, J. Phys. Chem. A JPCAFH 1089-5639 103, 6402 (1999); B. Wang, H. Hou, and Y. Gu, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0020541 105, 156 (2001); Y.-X. Yu, S.-M. Li, Z.-F. Xu, Z. S. Li, and C.-C. Sun, Chem. Phys. Lett. CHPLBC 0009-2614 302, 281 (1999); Z.-F. Xu, S.-M. Li, Y.-X. Yu, Z.-S. Li, and C. C. Sun, J. Phys. Chem. A JPCAFH 1089-5639 103, 4910 (1999); J. Pu and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045574v 109, 773 (2005); I. Aliagad and S. Gronert, J. Phys. Chem. A JPCAFH 1089-5639 102, 2609 (1998); A. Goumri, J.-D. R. Rocha, D. Laakso, C. E. Smith, and P. Marshall, J. Phys. Chem. A JPCAFH 1089-5639 103, 11328 (1999); A. Goumri, J.-D. R. Rocha, D. Laakso, C. E. Smith, and P. Marshall, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467971 101, 9405 (1994); A. Goumri, D. Laakso, J.-D. R. Rocha, C. E. Smith, and P. Marshall, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469387 102, 161 (1995).
13. S. Parthiban, G. Oliveira, and J. M. L. Martin, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0031000 105, 895 (2001).
14. B. L. Lynch and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp004262z 105, 2936 (2001).
15. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477422 109, 7764 (1998).
16. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989); T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1367373 114, 9244 (2001); A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478678 110, 7667 (1999); A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., Abstr. Pap.-Am. Chem. Soc. ACSRAL 0065-7727 213, 60 (1997); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462569 96, 6796 (1992); D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466439 100, 2975 (1994); D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470645 103, 4572 (1995); D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1520138 117, 10548 (2002).
17. J. M. L. Martin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96) 00898-6 259, 669 (1996).
18. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466884 100, 7410 (1994).
19. J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456415 90, 5622 (1989).
20. 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 C.02, Gaussian, Inc., Wallingford, CT, 2004.
21. Y. Zhao, N. González-García, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045141s 109, 2012 (2005).
22. See EPAPS Document No. E-JCPSA6-127-302739 for all the relevant computed geometries and energies. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
23. J. M. L. Martin and G. Oliveira, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479454 111, 1843 (1999).
24. W2h differs from W2 in the fact that the former employs standard cc-pVxZ basis sets for elements in groups I-IV rather than aug-cc-pVxZ basis sets for all elements. See J. M. L. Martin and S. Parthiban, in Quantum Mechanical Prediction of Thermochemical Data, edited by, J. Cioslowski, (Kluwer, Dordrecht, 2001).
25. S. Parthiban and J. M. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1356014 114, 6014 (2001).
26. C. W. Bauschlicher, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)01089-R 246, 40 (1995).
27. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464906 98, 5612 (1993).
28. P. L. Fast, M. L. Sanchez, and D. G. Truhlar, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00493-5 306, 407 (1999); L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478385 110, 4703 (1999); L. A. Curtiss, K. Raghavachari, P. C. Radfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477422 109, 7764 (1998).
29. B. J. Lynch, Y. Zhao, and D. G. Truhlar, http://comp.chem.umn.edu/ database/
30. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477924 110, 2822 (1999).
31. G. S. Hammond, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja01607a027 77, 334 (1955).
32. N. Agmon, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 74, 388 (1978).
33. A. R. Miller, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00475a002 100, 1984 (1978).
34. W. T. Lee and R. I. Masel, J. Phys. Chem. A JPCAFH 1089-5639 102, 2332 (1998); F. A. Bulat and A. Toro-Labb́, J. Phys. Chem. A JPCAFH 1089-5639 107, 3987 (2003).
35. According to Zhao, " The MG3S basis is the same as MG3 except it omits the diffuse functions on hydrogens.." (cf. Ref.).
36. T. Van Mourik, A. K. Wilson, K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., in Advances in Quantum Chemistry, edited by, P. Löwdin, (Academic, San Diego, CA, 1998), Vol. 31, pp. 105-135.
37. P. L. Fast, M. L. Sánchez, and D. G. Truhlar, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00493-5 306, 407 (1999).