GARLEEK: Adding an Extra Flavor to ONIOM Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-98

This dataset derived results are published in:

Manuscript title: GARLEEK: Adding an Extra Flavor to ONIOM

Journal: J. Comput. Chem.

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 6 of 6
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Sep-20181_Garleek_MM3Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; --mm; 'qmmLANL2DZ; 6-31G*-1350.87027843; Eh
thumbnail.jpeg6-Sep-20181_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86512279; Eh
thumbnail.jpeg6-Sep-20182_Garleek_MM3Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; --mm; 'qmmLANL2DZ; 6-31G*-1350.87728548; Eh
thumbnail.jpeg6-Sep-20182_ONIOM_UFFFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; wB97XD; UFFLANL2DZ; 6-31G*-1350.86233600; Eh
thumbnail.jpeg6-Sep-2018Al3+-AB-peptide_AMBER98SBFunes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; --mm--1083.14180437; Eh
thumbnail.jpeg6-Sep-2018Al3+-AB-peptide_CHARMM22Funes-Ardoiz, IgnacioGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; --mm--1083.15553393; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 6 of 6
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