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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Racemization/BnNH2 BnNH2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--326.892549497; Eh
thumbnail.jpeg29-Feb-2016Int3b-cis-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.32062288; Eh
thumbnail.jpeg29-Feb-2016ICp-a-trans-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.32786357; Eh
thumbnail.jpeg29-Feb-2016Scan3a-trans-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3792.32360024; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan1 Scan1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.270240836; Eh
thumbnail.jpeg29-Feb-2016Int3a-trans-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.31952995; Eh
thumbnail.jpeg29-Feb-2016FCa-trans-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2464.20133960; Eh
thumbnail.jpeg29-Feb-2016Int3a-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3793.31684002; Eh
thumbnail.jpeg29-Feb-2016FCa-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2463.51748383; Eh
thumbnail.jpeg29-Feb-2016Scan3a-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3792.32952121; Eh
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