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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/B3LYP-D3 TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1856.06191934; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan_H Scan_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--783.811400163; Eh
Login required18-Apr-2017/B3LYP-D3 FluorobenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--331.586125084; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan_H/TS_FAIL TS_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--783.832304928; Eh
Login required18-Apr-2017/B3LYP-D3 NaFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--262.236909795; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--783.847573025; Eh
thumbnail.jpeg1-Dec-2017/Racemization/EnsembleBn_OCC EnsembleBn_OCCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--783.847601737; Eh
Login required18-Apr-2017/B3LYP-D3 Int1_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.130822835; Eh
thumbnail.jpeg1-Dec-2017/Racemization/CC_Alk CC_AlkGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.399402698; Eh
Login required18-Apr-2017/B3LYP-D3 Int1_1monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.128944389; Eh
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