Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for •NHX radicals

Journal of Physical Chemistry A

Volumn 107, Issue 39, 2003, Pages 7985-7990

  Wood, Geoffrey P F ^a,b   Henry, David J ^a   Radom, Leo ^a,b  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; COMPUTER SIMULATION; DISSOCIATION; ELECTRON ENERGY LEVELS; EQUATIONS OF STATE; MOLECULAR STRUCTURE;

BOND DISSOCIATION ENERGY; MOLECULAR ORBITAL THEORY; RADICAL STABILIZATION ENERGY; SELF-CONSISTENT FIELD EQUATION;

FREE RADICALS;

EID: 0142123474     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035945s     Document Type: Article

References (23)

1. For an extensive list of reference, see ref 2.
2. Henry, D. J.; Parkinson, C. J.; Mayer, P. M.; Radom, L. J. Phys. Chem. A 2001, 105, 6750-6756.
3. (a) Parkinson, C. J.; Mayer, P. M.; Radom, L. Theor. Chem. Acc. 1999, 102, 92-96.
4. (b) Parkinson, C. J.; Mayer, P. M.; Radom, L. J. Chem. Soc., Perkin Trans. 2 1999, 11, 2305-2314.
5. Song, K. S.; Cheng, Y. H.; Fu, Y.; Liu, L.; S., L. X.; Guo, Q. X. J. Phys. Chem. A 2002, 106, 6651-6658.
6. (a) Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
7. (b) Jensen, F. Introduction to Computational Chemistry; Wiley: New York, 1999.
8. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2000.
9. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian Inc.: Pittsburgh, PA, 1998.
10. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO; 2002.3; University of Birmingham: Birmingham, AL, 1999.
11. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513.
12. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532-6542.
13. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822-2827.
14. Henry, D. J.; Sullivan, M. B.; Radom, L. J. Chem. Phys. 2003, 118, 4849-4860.
15. (a) Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843-1856.
16. (b) Parthiban, S.; Martin, J. M. L. J. Chem. Phys. 2001, 114, 6014-6029.
17. (a) Coote, M. L.; Wood, G. P. F.; Radom, L. J. Phys. Chem. A 2002, 106, 12124-12138.
18. (b) Gomez-Balderas, R.; Coote, M. L.; Henry, D. J.; Radom, L., submitted.
19. Pd, Rajendra; Chandra, P. J. Chem. Phys. 2001, 114, 7450-7460, and references therein.
20. Note that the incorrect energies in Table 2 correspond to A′ or pseudo-A′ calculations carried out at the particular level on B3-LYP/6-31+G(d) strutures that have been optimized for the A″ or pseudo-A″ state. They are therefore significantly higher than the energies that would be derived from the splittings in Table 1, in which the A′ calculations have been carried out on optimized A′ structures.
21. (a) Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. Symp. 1989, 23, 199-207.
22. 1 diagnostic has been proposed as an indication that a multireference electron correlation procedure may be necessary to recover a large fraction of the nondynamical electron correlation energy.
23. 2 -21.7 (-25.2).