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Showing results 1434 to 1453 of 4618 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Oct-2021/dicopper diCu_EaltF_3_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_EaltF_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_F_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_F_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_F_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_3_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_3_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_3_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_optSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
Login required22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
thumbnail.jpeg22-Oct-2020DIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-1185.1069132; Eh
thumbnail.jpeg26-Oct-2022DMADvila, jordiGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDCC-PVTZ-533.0993042; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_I-S1BesalĂș-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7682834; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_I-S2BesalĂș-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7891648; Eh