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Showing results 1 to 20 of 290  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Mar-2025H_01_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-999.800214693; Eh
thumbnail.jpeg31-Mar-2025H_01_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-999.855076175; Eh
thumbnail.jpeg31-Mar-2025H_01_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVPP-1000.3771846; Eh
thumbnail.jpeg31-Mar-2025H_01_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVPP-1000.4369524; Eh
thumbnail.jpeg31-Mar-2025H_02_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-999.788004622; Eh
thumbnail.jpeg31-Mar-2025H_02_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-999.866142627; Eh
thumbnail.jpeg31-Mar-2025H_02_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVPP-1000.3651408; Eh
thumbnail.jpeg31-Mar-2025H_02_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVPP-1000.4498157; Eh
thumbnail.jpeg31-Mar-2025H_03_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-999.784711644; Eh
thumbnail.jpeg31-Mar-2025H_03_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-999.856543080; Eh
thumbnail.jpeg31-Mar-2025H_03_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVPP-1000.3622873; Eh
thumbnail.jpeg31-Mar-2025H_03_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVPP-1000.4404756; Eh
thumbnail.jpeg31-Mar-2025H_04_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-999.780500123; Eh
thumbnail.jpeg31-Mar-2025H_04_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-999.849605150; Eh
thumbnail.jpeg31-Mar-2025H_04_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVPP-1000.3578469; Eh
thumbnail.jpeg31-Mar-2025H_04_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVPP-1000.4335759; Eh
thumbnail.jpeg31-Mar-2025H_05_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPDEF2SVP-999.787611040; Eh
thumbnail.jpeg31-Mar-2025H_05_optSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP-999.850797237; Eh
thumbnail.jpeg31-Mar-2025H_05_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureUwB97XDDEF2TZVPP-1000.3599095; Eh
thumbnail.jpeg31-Mar-2025H_05_speSarfraz, IqraGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVPP-1000.4335711; Eh
Showing results 1 to 20 of 290  next >