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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 I12-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2195.01606728; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS3-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2233.81243236; Eh
Login required18-Apr-2017/B3LYP-D3 adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--1056.19135664; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) I2-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2194.49337919; Eh
Login required18-Apr-2017/B3LYP TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.035012493; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) TS4-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2194.48218140; Eh
Login required18-Apr-2017/B3LYP Int2_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1155.57808871; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) TS8-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2194.50885356; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H)/Single_Points_Calculations TS9-SP-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-311++G(d,p)-2194.95368926; Eh
Login required18-Apr-2017/B3LYP-D3 BnepFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--393.357427940; Eh
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