A Theoretical Investigation of Succinic Acid

Details A Theoretical Investigation of Succinic Acid A Theoretical Investigation of Succinic Acid

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..556b&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 556-556 (2007).

Physics

Density-Functional Theory, Self-Consistent-Field Methods, Nuclear Resonance And Relaxation, Magnetic Resonance Spectra

Scientific paper

Geometric optimization, vibrational spectra and GIAO (gauge including
atomic orbital) 13C NMR, 1H NMR chemical shift calculations were made
with Hartree-Fock (HF) method and density functional method (B3LYP) by
using the 6-31G(d) basis set.

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