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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegD_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point MinimumONIOM; M062X; UFF--983.351838610; Eh
thumbnail.jpegD_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1968.88215506; Eh
thumbnail.jpegDFT_stabilitySerapian, StefanoGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBED95(d); SDD-4259.64360060; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53833084; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.59285755; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int3 Int3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53832048; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/Int3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.60031375; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2872.53477824; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2872.51049382; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-2872.53560904; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.58979787; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2872.52326099; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Insertion/TS3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2872.58404455; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/Dec_TS Dec_TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3182.28958988; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/Dec_TS/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3182.34481400; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3182.29923357; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/IC_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3182.35377802; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3182.29929015; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3182.35912093; Eh
thumbnail.jpeg/Dimer/Al_Cl_Cl/Poly/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3182.30485123; Eh