Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, Texas Christian University, 2800 S. University Dr., Fort Worth, Texas 76129, USA
Funder
TCU High-Performance Computing Center
National Science Foundation (NSF)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4974986
Reference65 articles.
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5. Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction
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