scholarly journals Effects of spin contamination on estimating bond dissociation energies of polycyclic aromatic hydrocarbons

2015 ◽  
Vol 115 (12) ◽  
pp. 796-801 ◽  
Author(s):  
Guillaume Blanquart
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Bond Dissociation Energies ◽  
Spin Contamination ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Polycyclic Aromatic

scholarly journals Benchmark calculations for bond dissociation energies and enthalpy of formation of chlorinated and brominated polycyclic aromatic hydrocarbons

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29690-29701
Author(s):  
Shenying Xu ◽  
Quan-De Wang ◽  
Mao-Mao Sun ◽  
Guoliang Yin ◽  
Jinhu Liang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Enthalpy Of Formation ◽  
Bond Dissociation Energy ◽  
Aromatic Hydrocarbons ◽  
State Of The Art ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Composite Methods ◽  
Polycyclic Aromatic

Benchmark calculations using state-of-the-art DFT functionals and composite methods for bond dissociation energy and enthalpy of formation of halogenated polycyclic aromatic hydrocarbons are performed.

The CH bond dissociation energies of polycyclic aromatic hydrocarbons

1996 ◽  
Vol 366 (3) ◽  
pp. 219-226 ◽  
Author(s):  
Jun-ichi Aihara ◽  
Kenji Fujiwara ◽  
Akinori Harada ◽  
Hiroshi Ichikawa ◽  
Kunio Fukushima ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Polycyclic Aromatic

C−H and N−H Bond Dissociation Energies of Small Aromatic Hydrocarbons

1999 ◽  
Vol 121 (3) ◽  
pp. 491-500 ◽  
Author(s):  
Cynthia Barckholtz ◽  
Timothy A. Barckholtz ◽  
Christopher M. Hadad
Keyword(s):  
Aromatic Hydrocarbons ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies
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