High-level ab initio predictions for the ionization energy, electron affinity, and heats of formation of cyclopentadienyl radical, cation, and anion, C5H5/C5H5+/C 5H5-

Journal of Physical Chemistry A

Volumn 118, Issue 13, 2014, Pages 2498-2507

  Lo, Po Kam ^a   Lau, Kai Chung ^a  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PREDICTION; COMPLETE BASIS SET LIMIT; CYCLOPENTADIENYL RADICAL; EXPERIMENTAL VALUES; GROUND-STATE STRUCTURES; SCALAR-RELATIVISTIC EFFECTS; SPECTROSCOPIC MEASUREMENTS; ZERO-POINT VIBRATIONAL ENERGIES;

FORECASTING; POSITIVE IONS; WAVE FUNCTIONS;

CALCULATIONS;

ANION; CATION; CYCLOPENTANE DERIVATIVE; FREE RADICAL;

ARTICLE; CHEMISTRY; ELECTRON; HEAT; QUANTUM THEORY;

ANIONS; CATIONS; CYCLOPENTANES; ELECTRONS; FREE RADICALS; HOT TEMPERATURE; QUANTUM THEORY;

EID: 84898071895     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp412323j     Document Type: Article

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