The Acetate Proton Shuttle between Mutually Trans Ligands Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-89

This dataset derived results are published in:

Manuscript title: The Acetate Proton Shuttle between Mutually Trans Ligands

Journal: Organometallics

DOI: 10.1021/acs.organomet.8b00417

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 51
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-First_Reaction-BSSE 3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-1831.46329430; 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-First_Reaction-BSSE 4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2139.88688426; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-First_Reaction-BSSE TS-3-I3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2139.81446564; 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-OAc-Second_Reaction-BSSE 4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2139.88688426; 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
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE I4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.24652540; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE I5Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.25681017; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE I6Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2219.13306862; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE I7Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.24329919; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE TS-I4-I5Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.23971891; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE TS-I6-I7Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.23246930; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE TS-I7-5Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.23064401; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-OAc-Second_Reaction-BSSE TS-4-I4Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2448.24663038; Eh
thumbnail.jpeg16-Jul-2018/Ru-iPr-Cl-First_Reaction-BSSE 1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2063.20549335; 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-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-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-First_Reaction-BSSE TS-1-I1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XDsdd; 6-311++g**-2371.56869754; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 51
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