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, C4H4X/C4H4X+(X = S, O, NH, CH2, and BH)
Abstract
- Publication:
-
Journal of Physical Chemistry A
- Pub Date:
- February 2011
- DOI:
- 10.1021/jp110499c
- Bibcode:
- 2011JPCA..115..932L