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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2019Deprotonation_ax_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.01218367; Eh
thumbnail.jpeg18-Mar-2019Concerted_ax_proton_transfer_with_methanolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-517.754422400; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_protonationArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29395641; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_with_trimethylphenolArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-674.685327185; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_with_methylformanilideArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-689.534610348; Eh
thumbnail.jpeg18-Mar-2019Direct_proton_transferArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-249.493904735; Eh
thumbnail.jpeg18-Mar-2019Methyl_tBuPhenolArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-660.828368903; Eh
thumbnail.jpeg18-Mar-2019TriphenylguanidineArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-897.907573168; Eh
thumbnail.jpeg18-Mar-2019Concerted_ax_proton_transfer_with_tbdArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-840.650658407; Eh
thumbnail.jpeg18-Mar-2019Deprotonation_eq_with_triphenylguanidineArtus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G**-1300.00812071; Eh
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