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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Feb-2016Int3b-cis-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.37947383; Eh
thumbnail.jpeg29-Feb-2016TS3b-cis-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.38942289; Eh
thumbnail.jpeg29-Feb-2016ICp-b-cis-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.41052974; Eh
thumbnail.jpeg29-Feb-2016ICp-b-cis-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-3793.35330953; Eh
thumbnail.jpeg1-Dec-2017/Racemization/BnNH2 BnNH2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--326.892549497; Eh
thumbnail.jpeg29-Feb-2016FCb-cis-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-2464.20967915; Eh
thumbnail.jpeg29-Feb-2016Int3b-cis-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.32062288; Eh
thumbnail.jpeg29-Feb-2016TS3a-trans-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.36713557; Eh
thumbnail.jpeg29-Feb-2016ICp-a-trans-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.38306891; Eh
thumbnail.jpeg29-Feb-2016Int3a-trans-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.37738367; Eh
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