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Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection

✍ Scribed by Carlos Sosa; H. Bernhard Schlegel


Book ID
104581844
Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
75 KB
Volume
30
Category
Article
ISSN
0020-7608

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Ab initio molecular orbital calculations
✍ Thomas P. Davis; Stephen C. Rogers πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 407 KB

## Abstract Ab initio molecular orbital calculations have been performed on the transition state for the addition of methyl radical to twelve vinyl monomers using the SV 3–21G basis set. A linear relationship has been found between the calculated energies of activation and previously calculated ene