Assessment of Experimental Bond Dissociation Energies Using Composite ab Initio Methods and Evaluation of the Performances of Density Functional Methods in the Calculation of Bond Dissociation Energies

2003 ◽  
Vol 43 (6) ◽  
pp. 2005-2013 ◽  
Author(s):  
Yong Feng ◽  
Lei Liu ◽  
Jin-Ti Wang ◽  
Hao Huang ◽  
Qing-Xiang Guo
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Density Functional Methods ◽  
Functional Methods

Investigation of Structural Properties of Heteropropellane Compounds by ab initio methods

2000 ◽  
Vol 2000 (2) ◽  
pp. 93-95 ◽  
Author(s):  
Ali Ebrahimi ◽  
Farzad Deyhimi ◽  
Hosein Roohi
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Ground State ◽  
Relative Stability ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Inversion Barrier ◽  
Barrier Energy ◽  
Density Functional Methods ◽  
Functional Methods

Molecular structure and relative stability of the ground state of [1.1.1] propellane, various [1.1.1] heteropropellane compounds and also their respective hydrogenated bicyclo compounds along with inversion barrier energy of nitrogen and its corresponding transition state in some of these compounds have been determined using ab initio molecular orbital and hybrid HF-density functional methods.

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