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Browsing by Author montilla, marc

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Showing results 1 to 20 of 32  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2023Compound3_1Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3866.99685704; Eh
thumbnail.jpeg9-Feb-2023Compound3_2Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3874.40213934; Eh
thumbnail.jpeg9-Feb-2023Compound4_1Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3395.50925196; Eh
thumbnail.jpeg9-Feb-2023Compound4_2Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3402.91626469; Eh
thumbnail.jpeg9-Feb-2023Compound5_1Limontilla, marcGaussian; 16; ES64L-G16RevB.01Single point MinimumRB3LYPDEF2SVP-3866.97828165; Eh
thumbnail.jpeg9-Feb-2023Compound5_2Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3874.40798888; Eh
thumbnail.jpeg9-Feb-2023Compound6_1Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3395.51738378; Eh
thumbnail.jpeg9-Feb-2023Compound6_2Limontilla, marcGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYPDEF2SVP-3402.95733330; Eh
thumbnail.jpeg23-Jul-2021Coupledmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2682.5146951; Eh
thumbnail.jpeg28-Feb-2024GEOM01_StartingComplexmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2519.16433910; Eh
thumbnail.jpeg28-Feb-2024GEOM02_CMDmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2518.55689645; Eh
thumbnail.jpeg28-Feb-2024GEOM03_LigandExchange_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.88442483; Eh
thumbnail.jpeg28-Feb-2024GEOM04_TSRedEl_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUBP86DEF2SVP-2837.85669991; Eh
thumbnail.jpeg28-Feb-2024GEOM05_IRC_Ni3montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.87790170; Eh
thumbnail.jpeg28-Feb-2024GEOM06_LigandExchange_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-2837.69275765; Eh
thumbnail.jpeg28-Feb-2024GEOM07_TSRedEl_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRBP86DEF2SVP-2837.66872423; Eh
thumbnail.jpeg28-Feb-2024GEOM08_IRC_Ni4montilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-2837.70059445; Eh
thumbnail.jpeg28-Feb-2024GEOM09_Productmontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-1196.84447154; Eh
thumbnail.jpeg28-Feb-2024GEOM10_Ferroceniummontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBP86DEF2SVP-1650.47017167; Eh
thumbnail.jpeg28-Feb-2024GEOM11_Ferrocenemontilla, marcGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBP86DEF2SVP-1650.65660614; Eh
Showing results 1 to 20 of 32  next >