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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.93834582; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-s-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.92135467; Eh
Login required18-Apr-2017/B3LYP-D3 TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1856.06191934; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) I11-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.85204465; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) I4-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2194.48120589; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations I3-2-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.91614193; Eh
Login required18-Apr-2017/B3LYP-D3 TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.059741376; Eh
Login required18-Apr-2017/B3LYP-D3 TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2018.34444612; Eh
Login required18-Apr-2017/B3LYP phosphineMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--461.167090441; Eh
Login required18-Apr-2017/B3LYP NaMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--162.186364377; Eh
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