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Accurate theoretical predictions for carbonyl diazide molecules: A coupled-cluster study of the potential energy surface and thermochemical properties

โœ Scribed by Napolion, Brian; Watts, John D.; Huang, Ming-Ju; McFarland, Frederick M.; McClendon, Eric E.; Walters, Wilbur L.; Williams, Quinton L.


Book ID
122560234
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
633 KB
Volume
559
Category
Article
ISSN
0009-2614

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In this paper, the energy, equilibrium geometry and harmonic frequency of the ground electronic state X 1 R + of AlF have been calculated utilizing two quantum chemical methods (CCSD(T) and QCISD(T)) with four different basis sets and 6-311G(3df)). Comparing various computational results mentioned a