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Browsing by Author montilla, marc

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Showing results 21 to 32 of 32 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2024GEOM12_Base_CO3_2-montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-263.794558750; Eh
thumbnail.jpeg28-Feb-2024GEOM13_Base_HCO3_1-montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-264.352925428; Eh
thumbnail.jpeg28-Feb-2024GEOM14_Acetonitrilemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-132.663115605; Eh
thumbnail.jpeg28-Feb-2024GEOM15_Fluoroethoxidemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-451.920768245; Eh
thumbnail.jpeg28-Feb-2024GEOM16_Substratemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-745.609927812; Eh
thumbnail.jpeg23-Jul-2021Nitrenoidmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0176759; Eh
thumbnail.jpeg23-Jul-2021Reactant_complexmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0313051; Eh
thumbnail.jpeg23-Jul-2021Ringmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.4898825; Eh
thumbnail.jpeg23-Jul-2021Secondary_N2montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-109.5504015; 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-2021TS3montilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.471094; Eh
Showing results 21 to 32 of 32 < previous