Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment

2002 ◽  
Vol 365 (5-6) ◽  
pp. 440-449 ◽  
Author(s):  
Pablo A Denis ◽  
Martina Kieninger ◽  
Oscar N Ventura ◽  
Raúl E Cachau ◽  
Geerd H.F Diercksen
Keyword(s):  
Enthalpy Of Formation ◽  
Density Functional ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
The Enthalpy Of Formation ◽  
Theory And Experiment

The enthalpy of formation of the pentane-2,4-dionate radical: A complete basis set approach

2006 ◽  
Vol 419 (4-6) ◽  
pp. 486-491 ◽  
Author(s):  
P. Cabral do Couto ◽  
Benedito J. Costa Cabral ◽  
José A. Martinho Simões
Keyword(s):  
Enthalpy Of Formation ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
The Enthalpy Of Formation

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry

1998 ◽  
Vol 109 (24) ◽  
pp. 10570-10579 ◽  
Author(s):  
G. A. Petersson ◽  
David K. Malick ◽  
William G. Wilson ◽  
Joseph W. Ochterski ◽  
J. A. Montgomery ◽  
...  
Keyword(s):  
Density Functional ◽  
Basis Set ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Complete Basis ◽  
Complete Basis Set
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