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Application of numerical basis sets to hydrogen bonded systems: A density functional theory study
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10.1063/1.1876152
/content/aip/journal/jcp/122/14/10.1063/1.1876152
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1876152
View: Tables

Tables

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Table I.

Equilibrium geometries and stretching frequencies for isolated proton donating subunits. All bond lengths are in angstrom and frequencies in .

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Table II.

Selected geometric and energetic parameters for HF dimer in symmetry. All energies (including BSSE) in , all bond lengths and bond length differences in angstrom.

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Table III.

Selected geometric and energetic parameters for dimer in symmetry.

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Table IV.

Selected geometric and energetic parameters for HCl dimer in symmetry.

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Table V.

Selected geometric and energetic parameters for CO(HF) complex in symmetry.

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Table VI.

Selected geometric and energetic parameters for OC(HF) complex in symmetry.

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Table VII.

Selected geometric and energetic parameters for phosphinic acid dimer. All energies are in .

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Table VIII.

Deviations from best ab initio (uncorrected) binding energies. All entries are in .

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Table IX.

Deviations from best ab initio geometries. All entries are in angstrom.

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Table X.

Comparison of relative times taken to optimize the geometry of phosphinic acid dimer.

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/content/aip/journal/jcp/122/14/10.1063/1.1876152
2005-04-11
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of numerical basis sets to hydrogen bonded systems: A density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/14/10.1063/1.1876152
10.1063/1.1876152
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