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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-Second_Reaction-BSSE TS-I2-I8Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2679.95223683; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-First_Reaction-BSSE I1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.57317445; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-Second_Reaction-BSSE I8Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2679.96982130; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-First_Reaction-BSSE 2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.62558163; Eh
thumbnail.jpeg16-Jul-2018/Ru-PMe-OAc-Cl TS-I4m-I5mFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDsdd; 6-31+g*-1976.15000511; Eh
thumbnail.jpeg16-Jul-2018/Ru-PMe-OAc-Cl TS-2m-I2xmFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDsdd; 6-31+g*-2207.92994501; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-First_Reaction-BSSE TS-I3-4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2139.81426225; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-First_Reaction-BSSE TS-1-I1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.56869754; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-First_Reaction-BSSE I3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2139.82086917; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE 5Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2138.64883122; Eh
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