Which DFT Functional Performs Well in the Calculation of Methylcobalamin? Comparison of the B3LYP and BP86 Functionals and Evaluation of the Impact of Empirical Dispersion Correction
作者： Hajime Hirao
DOI: 10.1021/JP2052807
关键词:
摘要: … When we consider the functional dependence of BDE, B3LYP is seen to provide too small BDE values, which is consistent with previous studies. As noted by Siegbahn et al., the …
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Sílvia Simon, Miquel Duran, J. J. Dannenberg, How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Journal of Chemical Physics. ,vol. 105, pp. 11024- 11031 ,(1996) , 10.1063/1.472902
Carme Rovira, Xevi Biarnés, Karel Kunc, Structure-energy relations in methylcobalamin with and without bound axial base. Inorganic Chemistry. ,vol. 43, pp. 6628- 6632 ,(2004) , 10.1021/IC049810S
Rebecca R. Hung, Joseph J. Grabowski, Listening to Reactive Intermediates: Application of Photoacoustic Calorimetry to Vitamin B12 Compounds Journal of the American Chemical Society. ,vol. 121, pp. 1359- 1364 ,(1999) , 10.1021/JA9829620
Bruce D. Martin, Richard G. Finke, Methylcobalamin's full- vs. "half"-strength cobalt-carbon sigma bonds and bond dissociation enthalpies: A >10(15) Co-CH3 homolysis rate enhancement following one-antibonding-electron reduction of methlycobalamin. Journal of the American Chemical Society. ,vol. 114, pp. 585- 592 ,(1992) , 10.1021/JA00028A027
Dorota Rutkowska-Zbik, Maria Jaworska, Malgorzata Witko, Application of the DFT Theory to Study Cobalamin Complexes Structural Chemistry. ,vol. 15, pp. 431- 435 ,(2004) , 10.1023/B:STUC.0000037900.67595.9F
Nicole Dölker, Feliu Maseras, Per E.M. Siegbahn, Stabilization of the adenosyl radical in coenzyme B12 – a theoretical study Chemical Physics Letters. ,vol. 386, pp. 174- 178 ,(2004) , 10.1016/J.CPLETT.2004.01.048
Martha L Ludwig, Catherine L Drennan, Rowena G Matthews, The reactivity of B12 cofactors: the proteins make a difference Structure. ,vol. 4, pp. 505- 512 ,(1996) , 10.1016/S0969-2126(96)00056-1
Nicole Dölker, Feliu Maseras, Agustí Lledós, A Density Functional Study on the Effect of the Trans Axial Ligand of Cobalamin on the Homolytic Cleavage of the Co−C Bond The Journal of Physical Chemistry B. ,vol. 105, pp. 7564- 7571 ,(2001) , 10.1021/JP010144F
Bernd A. Hess, Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Physical Review A. ,vol. 33, pp. 3742- 3748 ,(1986) , 10.1103/PHYSREVA.33.3742
Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi, Quantum Mechanical Continuum Solvation Models Chemical Reviews. ,vol. 105, pp. 2999- 3094 ,(2005) , 10.1021/CR9904009