Heats of Formation of Alkanes Calculated by Density Functional Theory

Norman L. Allinger; Kazuhisa Sakakibara; Jan Labanowski

doi:10.1021/j100023a044

Heats of Formation of Alkanes Calculated by Density Functional Theory

The Journal of Physical Chemistry ◽

10.1021/j100023a044 ◽

1995 ◽

Vol 99 (23) ◽

pp. 9603-9610 ◽

Cited By ~ 18

Author(s):

Norman L. Allinger ◽

Kazuhisa Sakakibara ◽

Jan Labanowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heats Of Formation ◽

Functional Theory

Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

The Journal of Physical Chemistry A ◽

10.1021/jp0705931 ◽

2007 ◽

Vol 111 (27) ◽

pp. 6044-6053 ◽

Cited By ~ 73

Author(s):

Kevin E. Riley ◽

Kenneth M. Merz

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Ionization Potentials ◽

Heats Of Formation ◽

Functional Theory

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method

The Journal of Physical Chemistry A ◽

10.1021/jp9903209 ◽

1999 ◽

Vol 103 (40) ◽

pp. 8062-8066 ◽

Cited By ~ 159

Author(s):

Z. X. Chen ◽

J. M. Xiao ◽

H. M. Xiao ◽

Y. N. Chiu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heats Of Formation ◽

Functional Theory ◽

B3lyp Method ◽

Tetrazole Derivatives

Theoretical studies on heats of formation for polynitrocubanes using the density functional theory B3LYP method and semiempirical MO methods

Journal of Physical Organic Chemistry ◽

10.1002/poc.404 ◽

2001 ◽

Vol 14 (8) ◽

pp. 583-588 ◽

Cited By ~ 40

Author(s):

Ji Zhang ◽

Heming Xiao ◽

Xuedong Gong

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heats Of Formation ◽

Theoretical Studies ◽

Functional Theory ◽

B3lyp Method ◽

The Density Functional Theory

Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.21155 ◽

2006 ◽

Vol 107 (3) ◽

pp. 515-521 ◽

Cited By ~ 11

Author(s):

Xinfang Su ◽

Xinlu Cheng ◽

Yonggang Liu ◽

Qinghuan Li

Keyword(s):

Density Functional Theory ◽

Theoretical Calculation ◽

Density Functional ◽

Heats Of Formation ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies

A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon–hydrogen compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00197-9 ◽

2000 ◽

Vol 497 (1-3) ◽

pp. 65-73 ◽

Cited By ~ 13

Author(s):

B.S. Jursic

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

Erratum to “Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4” [J. Mol. Struct. (Theochem) 546 (2001) 89–97]

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00315-9 ◽

2002 ◽

Vol 594 (1-2) ◽

pp. 127

Author(s):

Abraham F Jalbout ◽

Fouad N Jalbout ◽

Hadi Y Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

Heats of Formation by Density Functional Theory Calculations

Energetics of Stable Molecules and Reactive Intermediates ◽

10.1007/978-94-011-4671-5_18 ◽

1999 ◽

pp. 417-430

Author(s):

N. L. Allinger

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Heats Of Formation ◽

Functional Theory

Computation of the heats of formation of cyclopropane and cyclobutane derivatives using density functional theory methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04792-6 ◽

1997 ◽

Vol 391 (1-2) ◽

pp. 75-83 ◽

Cited By ~ 22

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Heats Of Formation ◽

Functional Theory ◽

Cyclobutane Derivatives

Heats of formation of organic molecules calculated by density functional theory: II. Alkanes

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199809)19:12<1421::aid-jcc8>3.0.co;2-k ◽

1998 ◽

Vol 19 (12) ◽

pp. 1421-1430 ◽

Cited By ~ 20

Author(s):

Jan Labanowski ◽

Lawrence Schmitz ◽

Kuo-Hsiang Chen ◽

Norman L. Allinger

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Organic Molecules ◽

Heats Of Formation ◽

Functional Theory