At high levels of ab initio theory (6-31G\*//4-31G), the most stable C4H:' isomer is indicated to be the nonplanar cyclobutadiene dication (la); the planar form, lb, is indicated to be 7.5 kcal/mol less stable. The second most stable C4Ha' isomer, the methylenecyclopropene dication, is indicated to
β¦ LIBER β¦
The C 4 H 5+ Potential Energy Surface. Structure, Relative Energies, and Enthalpies of Formation of Isomers of C 4 H 5+
β Scribed by Cunje, A.; Lien, M. H.; Hopkinson, A. C.
- Book ID
- 126028316
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 248 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0022-3263
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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__βC~4~H~3~, 119.4 for __i__βC~4~H~3~, 8
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