Browsing by Subject Density functional calculations

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Showing results 223 to 242 of 331 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Oct-2019/C60ACET/SPE B6A7_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-4048.3649604; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE B6PArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3011.910521; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE B6P_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3011.8865301; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE B6PA7PArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3011.9007884; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE B6PA7P_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3011.8762592; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE C60Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-2286.5999646; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE C6_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-4048.4223645; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE C6A8_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-4048.3862242; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE C7_66Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-4048.5115702; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE C7P_66Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3012.0207067; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE PPH3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-1036.4229173; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE PRODUCTArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-2441.4170273; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE PRODUCT_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-2441.392158; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/SPE WILKINSONArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRM06Lcc-pVTZ-3679.9782436; Eh
thumbnail.jpeg30-Nov-2022c60azBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-3154.5788367; Eh
thumbnail.jpeg30-Nov-2022c60az-acceptor-nBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-2456.3775397; Eh
thumbnail.jpeg30-Nov-2022c60az-acceptor-n+1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUCAM-B3LYPDEF2SVP-2456.4566153; Eh
thumbnail.jpeg30-Nov-2022c60az-donor-nBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-699.4011076; Eh
thumbnail.jpeg30-Nov-2022c60az-donor-n-1Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureUCAM-B3LYPDEF2SVP-699.1586465; Eh
thumbnail.jpeg30-Nov-2022c60tpaBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYPDEF2SVP-3203.9196533; Eh