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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2021Reactants_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRPBE1PBESDD SDD/DEF2TZV-2507.50044392; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan_H Scan_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--783.811400163; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Scan_H/TS_FAIL TS_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--783.832304928; 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
thumbnail.jpeg1-Dec-2017/Racemization/CC_Alk CC_AlkGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.399402698; Eh
thumbnail.jpeg1-Dec-2017/Racemization/Prod ProdGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.399385675; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/RO/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2507.86078924; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Poly/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3006.19892079; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Poly/Dec_TS Dec_TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3006.18424930; Eh
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