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Development and application of the analytical energy gradient for the normalized elimination of the small component method
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10.1063/1.3603454
/content/aip/journal/jcp/134/24/10.1063/1.3603454
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603454

Figures

Image of FIG. 1.
FIG. 1.

Structure of organic mercury molecules 14 and 15. The NESC/B3LYP geometries are given in the lower half of the figure.

Tables

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Table I.

Specification of relativistic basis sets used in this work.a

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Table II.

Bond lengths r e , bond dissociation energies D e (D0), and excitation energies T e of the X 1Σ+ ground state of thallium monohalogenides.a

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Table III.

NESC/CCSD, NESC/CCSD(T), and NESC/DFT descriptions of mercury molecules.a – Calculated BSSE corrections (not included) of HgF and HgCl are −0.40 and −0.53 kcal/mol, respectively.

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/content/aip/journal/jcp/134/24/10.1063/1.3603454
2011-06-30
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Development and application of the analytical energy gradient for the normalized elimination of the small component method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603454
10.1063/1.3603454
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