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Spectroscopic and thermochemical properties of the c-C6H7 radical: A high-level theoretical study
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10.1063/1.4773015
/content/aip/journal/jcp/138/1/10.1063/1.4773015
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4773015

Figures

Image of FIG. 1.
FIG. 1.

Atomic numbering scheme and principal axes of inertia for c-C6H7.

Image of FIG. 2.
FIG. 2.

Vibrational structure of the first band of the photoelectron spectrum of c-C6H7 (see the text).

Tables

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Table I.

Calculated and recommended equilibrium structures for c-C6H7. a

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Table II.

Equilibrium rotational constants of c-C6H7. a

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Table III.

Calculated harmonic (ω) and anharmonic (ν) vibrational wavenumbers (in cm−1) for c-C6H7.

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Table IV.

Dependence of the equilibrium ionization energy Ie (in eV) for c-C6H7 on method and basis set. a

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Table V.

Calculated C6H6-H equilibrium dissociation energies (in kJ mol−1) for c-C6H7. a

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/content/aip/journal/jcp/138/1/10.1063/1.4773015
2013-01-03
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Spectroscopic and thermochemical properties of the c-C6H7 radical: A high-level theoretical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4773015
10.1063/1.4773015
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