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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Water_Catalyzed/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--744.197399010; Eh
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Water_Catalyzed/AD ADGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--744.181385474; Eh
Login required21-Jun-2019/Pinacolato TS3CsB-CMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1446.74892533; Eh
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Reactants/Butylamine Bu-AmineGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--212.382774065; Eh
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Reactants/Carbonate CarbonateGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--379.678855831; Eh
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Reactants/TBD TBDGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--436.106369903; Eh
Login required21-Jun-2019/Pinacolato TS4O_BMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1446.76110483; Eh
Login required21-Jun-2019/Pinacolato CsBCO3Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-695.309289275; Eh
thumbnail.jpeg31-Jul-2015/CCSD_T/Butylamine/Reactants/Water WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRCCSD--76.0536579580; Eh
Login required21-Jun-2019/Pinacolato After_borylationMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-2142.07325910; Eh
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