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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/TS2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2869.01907915; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2868.95321016; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/TS3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2869.01312315; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Carbonate_2CO2 Carbonate_2CO2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3367.27346977; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Carbonate_2CO2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3367.33084314; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/Break BreakGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3177.92906569; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/Break/Sum SumGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3177.94414600; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/Break/Sum/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-31G*-3177.92241249; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/IC_p_isom IC_p_isomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.76516894; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/ICp1 ICp1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3021.99232194; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/ICp1/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3177.95534390; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Extra/ICp2 ICp2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-3177.95465190; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Final_Product Final_ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3488.46269455; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Final_Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3488.51685850; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.72790573; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/IC_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.78182899; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.72789151; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.78763403; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-3178.73330491; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3178.78844146; Eh