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Comparison between GIAO and CSGT methods by calculation of magnetic properties of cage-like polycycle compounds
Comparison between GIAO and CSGT methods by calculation of magnetic properties of cage-like polycycle compounds
2011
Layla R. Barbosa
Roberta C. Salles
Valdemar Lacerda Júnior
Sandro J. Greco
Reginaldo B. dos Santos
Eustáquio V.R. Castro
Adilson Beatriz
Felicia Megumi Ito
Keywords:
Physical chemistry
Computational chemistry
Carbon-13
Isotopes of carbon
Stable isotope ratio
Mathematical model
Isotope
Cage
NMR spectra database
Spectral line
Chemistry
calculation methods
light nucleus
Hydrogen-1
Correction
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