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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegb-B-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBEPBE6-311G(d,p); LANL2DZ-880.734016176; Eh
thumbnail.jpegb-M-4+_Optimisation_and_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.737464017; Eh
thumbnail.jpegb-P-4+_Frequency_CalculationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
thumbnail.jpegb-P-4+_OptimisationSerapian, StefanoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-311G(d,p); LANL2DZ-880.739811516; Eh
thumbnail.jpegBG_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlySingle point---605.91411958; eV
thumbnail.jpegBG_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---605.85463979; eV
thumbnail.jpegBG_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---421.29167683; eV
thumbnail.jpegBG_PBEsol+U_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---421.43066589; eV
thumbnail.jpeg/Bimetallic/Carbonyl/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.71794276; Eh
thumbnail.jpeg/Bimetallic/Carbonyl/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.77816569; Eh
thumbnail.jpeg/Bimetallic/Carbonyl/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.17070277; Eh
thumbnail.jpeg/Bimetallic/Carbonyl/Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.22628391; Eh
thumbnail.jpeg/Bimetallic/Carbonyl/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3178.70363461; Eh
thumbnail.jpeg/Bimetallic/Carbonyl/TS_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.76116781; Eh
thumbnail.jpeg/Bimetallic/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.73139485; Eh
thumbnail.jpeg/Bimetallic/IC_p/NBO NBOGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.73139481; Eh
thumbnail.jpeg/Bimetallic/IC_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.78898592; Eh
thumbnail.jpeg/Bimetallic/Insertion_2CO2/polycho/alternativo/ts_isom/6_31G/scan scanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2187.13033986; Eh
thumbnail.jpeg/Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-31G*-2187.11742392; Eh
thumbnail.jpeg/Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/scan scanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2187.12942303; Eh