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High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+)

โœ Scribed by Lau, Kai-Chung; Pan, Yi; Lam, Chow-Shing; Huang, Huang; Chang, Yih-Chung; Luo, Zhihong; Shi, Xiaoyu; Ng, C. Y.


Book ID
121672393
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
300 KB
Volume
138
Category
Article
ISSN
0021-9606

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QCISD(T) (full)/6-311 ++G(3df,3pd), QCISD(T) (full)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ calculations are performed for some NH2 and NH3 neutrals and cations. Based on the calculations we assess the dissociation and ionization energies of these molecules reported earlier and point out that the large