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Volumn 112, Issue 39, 2008, Pages 12491-12497

VB/MM-the validity of the underlying approximations

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; RESONANCE; VAN DER WAALS FORCES; WAVE FUNCTIONS;

EID: 54249164185     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802667y     Document Type: Article
Times cited : (6)

References (69)
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    • Frisch, M. J.; Tracks, 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.; Bakken, V.; 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.04; Gaussian, Inc.: Wallingford, CT, 2004.
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    • Song, L. C.; Wu, W.; Mo, Y. R.; Zhang, Q. N. XMVB-0.1 - An ab-initio Non-Orthogonal Valence Bond Program; Xiamen University: Xiamen, P.R. China, 2003.
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    • A Spin Free Approach for Valence Bond Theory and Its Application
    • Cooper, D. L, Ed, Elsevier: Amsterdam
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    • (2002) Valence Bond Theory
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    • Breathing-Orbital Valence Bond - A Valence Bond Method Incorporating Static and Dynamic Electron Correlation Effects
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    • P and will be referred to as ΔE.
    • P and will be referred to as ΔE.
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    • It is important to note in this respect that the difference between the calculated and experimental values of LiF dissociation in aqueous solution is probably a result of an improper gas-phase description. The results of the two VB/MM methods are based on gas-phase calculations which fail to predict the expected gas-phase values and the error, therefore, passes to the solution description.40,41,69 Because the scope of this work is comparison of the two methods VB/MM and DE-VB/MM and because both predicted similar dissociations values, we did not try to improve the accuracy
    • 40,41,69 Because the scope of this work is comparison of the two methods VB/MM and DE-VB/MM and because both predicted similar dissociations values, we did not try to improve the accuracy.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.