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C 5 H 4 : Pyramidane and Its Low-Lying Isomers

✍ Scribed by Kenny, Joseph P.; Krueger, Karl M.; Rienstra-Kiracofe, Jonathan C.; Schaefer, Henry F.

Book ID
126993834
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
94 KB
Volume
105
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

A quantum Monte Carlo study of energy di
A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers
✍ XΓ©nophon Krokidis; Nigel W. Moriarty; William A. Lester Jr.; Michael Frenklach πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 525 KB

## 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