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Volumn 109, Issue 32, 2005, Pages 6993-6997

The C 2H 3 + O 2 reaction revisited: Is multireference treatment of the wave function really critical?

Author keywords

[No Author keywords available]

Indexed keywords

DIOXIRANYLMETHYL RADICALS; ENERGY DIFFERENCE; MULTIREFERENCE THEORETICAL METHODS; TRANSITION STATES;

EID: 24344478759     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052772t     Document Type: Article
Times cited : (17)

References (30)
  • 24
    • 24344484431 scopus 로고    scopus 로고
    • note
    • All CASSCF, CASPT2, MRCI, and CCSD(T) calculations in this work were performed using MOLPRO 2002.6. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J.; Schütz, M.; Lindh, R.; Celani, P.; Korona, T.; Rauhut, G.; Manby, F. R.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. University College Cardiff Consultants Ltd., 2004. MP2 and MP4 calculations required for G3 schemes were carried out employing Gaussian 98: 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.