High-Level ab Initio Predictions for the Ionization...

High-Level ab Initio Predictions for the Ionization Energies and Heats of Formation of Five-Membered-Ring Molecules: Thiophene, Furan, Pyrrole, 1,3-Cyclopentadiene, and Borole, C 4 H 4 X/C 4 H 4 X + (X = S, O, NH, CH 2 , and BH)

Lo, Po-Kam, Lau, Kai-Chung
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Volume:
115
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp110499c
Date:
February, 2011
File:
PDF, 1.01 MB
english, 2011
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