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Determination of the heats of formation of CCCN and HCCCN

✍ Scribed by Francisco, Joseph S.; Richardson, Steven L.


Book ID
121372862
Publisher
American Institute of Physics
Year
1994
Tongue
English
Weight
582 KB
Volume
101
Category
Article
ISSN
0021-9606

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Comment on the accurate theoretical dete
✍ Michel Sana; Minh Tho Nguyen πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 379 KB

Different theoretical approaches in determining heats of formation (AHf) at the chemical accuracy level ( +\_ kcal/mol) are commented on. We show that calculations at the MP4SDTQ/6-311 + + G (3df, 2p) level of molecular orbital theory reproduce experimental results best. Accurate determination of AH