An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods

1997 ◽  
Vol 65 (1) ◽  
pp. 75-82 ◽  
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Ab Initio Methods ◽  
Functional Theory ◽  
Activation Barriers ◽  
Accurate Evaluation ◽  
High Level

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.

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