Browsing by Subject Copolymerization

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Showing results 1 to 20 of 288  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.71794276; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.77816569; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.17070277; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.22628391; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3178.70363461; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Carbonyl/TS_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.76116781; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.73139485; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/IC_p/NBO NBOGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.73139481; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/IC_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.78898592; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Insertion_2CO2/polycho/alternativo/ts_isom/6_31G/scan scanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2187.13033986; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/prova3 prova3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-31G*-2187.11742392; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/Insertion_2CO2/polycho/ts_isom/6_31G/scan scanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2187.12942303; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.70893864; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.77051127; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.15423797; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.21097203; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-3178.70491373; Eh
thumbnail.jpeg17-Oct-2016/Bimetallic/O_Al/TS_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.76355040; Eh
thumbnail.jpeg17-Oct-2016/Cyclic_Carbonate/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D3--498.298945768; Eh
thumbnail.jpeg17-Oct-2016/Cyclic_Carbonate/TS_CC TS_CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.36701892; Eh