Browsing by Subject Density functional calculations

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Showing results 65 to 84 of 311 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019/ACET/SPE B4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1761.7719326; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B5Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1839.1857393; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B5B6Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1839.1736592; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B6Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1839.2051095; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B6B7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1839.20243; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1839.2148759; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B8Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-2875.6768174; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE B8A7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-2875.6724859; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE BENZENEArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-232.2844464; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-725.2778702; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C3C4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-725.2674415; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C5Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.7026143; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C5C6Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.700525; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C6Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.7448697; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C6C7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.7315777; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C7Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-802.7570172; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE C9Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-725.3037516; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE PPH3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1036.4227442; Eh
thumbnail.jpeg3-Oct-2019/ACET/SPE WILKINSONArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3679.9782441; Eh
thumbnail.jpeg13-Sep-2021azo-endo-RBesalĂș-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-1107.4560725; Eh