## Abstract The 298 K heat of formation for the propionyl cation (C~2~H~5~CO^+^) has been measured previously by dissociative photoionization mass spectrometry. However, recent theoretical and experimental studies involving methylketene suggest that this may be significantly underestimated, resulti
The heat of formation of the acetyl cation: a theoretical evaluation
β Scribed by Brian J. Smith; Leo Radom
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 458 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0168-1176
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π SIMILAR VOLUMES
Relative energies and ionization potentials of neutral and ionic fragments of CF 4 were calculated using the coupled cluster single double (triple)/correlation consistent triple zeta basis set ab initio method. The individual values were compared with available experimental and theoretical data to a
## Abstract By using a set of model reactions, we estimated the heat of formation of gaseous UO~2~^2+^ from quantumβchemical reaction enthalpies and experimental heats of formation of reference species. For this purpose, we performed relativistic density functional calculations for the molecules UO
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