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Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided.
Pitman, Samuel J; Evans, Alicia K; Ireland, Robbie T; Lempriere, Felix; McKemmish, Laura K.
Affiliation
  • Pitman SJ; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
  • Evans AK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
  • Ireland RT; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
  • Lempriere F; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
  • McKemmish LK; School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia.
J Phys Chem A ; 127(48): 10295-10306, 2023 Dec 07.
Article in En | MEDLINE | ID: mdl-37982604
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2023 Document type: Article Affiliation country: Australia
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Phys Chem A Journal subject: QUIMICA Year: 2023 Document type: Article Affiliation country: Australia