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On the ionization energies of C4H3 isomers

✍ Scribed by Ralf I. Kaiser; Alexander Mebel; Oleg Kostko; Musahid Ahmed

Book ID
108109031
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
346 KB
Volume
485
Category
Article
ISSN
0009-2614

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## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Ξ”~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__‐C~4~H~3~, 119.4 for __i__‐C~4~H~3~, 8