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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2021Secondary_N2montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-109.5504015; Eh
thumbnail.jpeg23-Jul-2021Reactant_complexmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0313051; Eh
thumbnail.jpeg23-Jul-2021Nitrenoidmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0176759; Eh
thumbnail.jpeg23-Jul-2021TS1montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2791.9900957; Eh
thumbnail.jpeg23-Jul-2021TS2montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.4602956; Eh
thumbnail.jpeg23-Jul-2021Ringmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.4898825; Eh
thumbnail.jpeg23-Jul-2021Coupledmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.5146951; Eh
thumbnail.jpeg23-Jul-2021TS3montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.471094; Eh
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