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Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules
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10.1063/1.3603455
/content/aip/journal/jcp/134/24/10.1063/1.3603455
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603455
View: Tables

Tables

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Table I.

The noble gas molecules used in the current benchmark study.

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Table II.

Total noble-gas bond energiesa (TNGBEs) (in kcal/mol).

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Table III.

Noble-gas bond distance (NGBD, in Å) calculated at CCSD(T)/aug-cc-pVTZ level.

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Table IV.

Mean unsigned errors (MUEs) on the TNGBE (in kcal/mol) by various theoretical methods.a

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Table V.

Mean unsigned errors (MUEs) on the noble-gas bond distances (NGBD, in Å) by various theoretical methods.

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/content/aip/journal/jcp/134/24/10.1063/1.3603455
2011-06-28
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603455
10.1063/1.3603455
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