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Basis set convergence of explicitly correlated double-hybrid density functional theory calculations
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10.1063/1.3647980
/content/aip/journal/jcp/135/14/10.1063/1.3647980
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3647980
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Tables

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Table I.

Set of 66 reactions involving first- and second-row closed-shell species.

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Table II.

Statistical analysis of the basis set convergence in conventional B2GP-PLYP calculations for the set of 66 reaction energies (in kcal/mol).a,b

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Table III.

Statistical analysis of the basis set convergence in explicitly correlated B2GP-PLYP-F12 calculations for the set of 66 reaction energies (kcal/mol).a

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Table IV.

Summary of the basis sets used in the present work.

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Table V.

Relative timings for the B2GP-PLYP-F12 calculations for some hydrocarbons with up to 14 carbon atoms.a,b

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Table VI.

Basis set convergence of the B2GP-PLYP reaction energies with and without the F12 method for a few isogyric and isomerization reactions involving aromatic compounds (ΔE e , at the bottom of the well, in kcal/mol).

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/content/aip/journal/jcp/135/14/10.1063/1.3647980
2011-10-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Basis set convergence of explicitly correlated double-hybrid density functional theory calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/14/10.1063/1.3647980
10.1063/1.3647980
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