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Carbodications. V. Structures and energies of C6H62+ isomers. Fragmentation into C5H3+ and CH3+

✍ Scribed by Lammertsma, Koop; Schleyer, Paul von Rague


Book ID
126042248
Publisher
American Chemical Society
Year
1983
Tongue
English
Weight
390 KB
Volume
105
Category
Article
ISSN
0002-7863

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The core-electron binding energies of six isomers of C H O and four 3 6 2 isomers of C H NO were calculated by a DFTruGTSrscaled-pVTZ approach. An average 3 5 absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O 1 s energies. Ε½ . The results confirm the distinctive nature of t