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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2018StyreneFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-309.621004797; Eh
thumbnail.jpeg16-Jul-2018PhAcetyleneFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-308.363560795; Eh
thumbnail.jpeg16-Jul-2018OAcHFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-229.086275769; Eh
thumbnail.jpeg16-Jul-2018/Ru-PMe-OAc-Cl TS-I5m-I7mFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDsdd; 6-31+g*-1976.14024707; 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-PMe-OAc-Cl TS-4m-I4xmFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDsdd; 6-31+g*-1976.14790213; Eh
thumbnail.jpeg16-Jul-2018/Ru-PMe-OAc-Cl TS-I7m-5mFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XDsdd; 6-31+g*-1976.14368165; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-First_Reaction-BSSE TS-I1-2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.56542968; Eh
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 TS-1-I1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.56869754; Eh
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