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Examining the heavy p-block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA
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10.1063/1.4768420
/content/aip/journal/jcp/137/21/10.1063/1.4768420
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4768420

Figures

Image of FIG. 1.
FIG. 1.

The ionization potentials of the 5p and 6p elements.

Image of FIG. 2.
FIG. 2.

Lowest energy geometries of the lead clusters (n = 2-6).

Tables

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Table I.

Atomic electron affinities in comparison to experimental values and CCSD(T)/aug-cc-pV5Z-PP results. Units are kcal mol−1.

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Table II.

Atomic ionization potentials in comparison to experimental values and the multi-configuration Dirac-Hartree-Fock (MCDHF) results. Units are kcal mol−1.

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Table III.

Group 13-17 monohydride dissociation energies and enthalpies of formation in comparison to experimental values and previously calculated results. Units are kcal mol−1.

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Table IV.

Group 13-17 mono-oxide dissociation energies and enthalpies of formation in comparison to experimental values. Units are kcal mol−1.

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Table V.

Group 13-17 dimer dissociation energies and enthalpies of formation compared to experimental data. Units are kcal mol−1.

Generic image for table
Table VI.

Total atomization energy for the lead cluster Pbn, n = 2–6. Units are kcal mol−1.

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/content/aip/journal/jcp/137/21/10.1063/1.4768420
2012-12-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Examining the heavy p-block with a pseudopotential-based composite method: Atomic and molecular applications of rp-ccCA
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/21/10.1063/1.4768420
10.1063/1.4768420
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