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Volumn 113, Issue 15, 2009, Pages 3690-3697

Comparison of G3 and G4 theories for radical addition and abstraction reactions

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE DEVIATIONS; ABSTRACTION REACTIONS; HYDROGEN ABSTRACTION REACTIONS; MEAN ABSOLUTE DEVIATIONS; RADICAL ADDITIONS; REACTION ENERGIES; TEST SETS; THIOCARBONYL COMPOUNDS;

EID: 64849090861     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900649j     Document Type: Article
Times cited : (47)

References (23)
  • 1
    • 36549094943 scopus 로고    scopus 로고
    • Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.mj
    • (a) Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.mj
  • 15
    • 64849089583 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith, T, Al-La
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian, Inc.; Pittsburgh PA, 2003.
  • 19
    • 64849090410 scopus 로고    scopus 로고
    • All C - H bond dissociation energies and associated radical heats of formation were taken from Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds. CRC Press: Boca Raton, FL, 2003.
    • (a) All C - H bond dissociation energies and associated radical heats of formation were taken from Luo, Y.-R. Handbook of Bond Dissociation Energies in Organic Compounds. CRC Press: Boca Raton, FL, 2003.
  • 20
    • 64849087180 scopus 로고    scopus 로고
    • All heats of formation of the closed molecules were taken from the National Institute of Standards and Technology (NIST) Chemical Kinetics Database on the Web, Standard Reference Database 17, Version 7.0 (Web version, Release 1.2; data were back-corrected to 0 K by use of calculated temperature corrections, obtained from B3-LYP/6-31G(d) geometries and scaled frequencies; further details are provided in the Supporting Information
    • (b) All heats of formation of the closed molecules were taken from the National Institute of Standards and Technology (NIST) Chemical Kinetics Database on the Web, Standard Reference Database 17, Version 7.0 (Web version), Release 1.2; http://kinetics.nist.gov/ index.php. All 298 K data were back-corrected to 0 K by use of calculated temperature corrections, obtained from B3-LYP/6-31G(d) geometries and scaled frequencies; further details are provided in the Supporting Information.
  • 21
    • 64849104118 scopus 로고    scopus 로고
    • Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2001, 115, 1.1040-11051.
    • Kang, J. K.; Musgrave, C. B. J. Chem. Phys. 2001, 115, 1.1040-11051.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.