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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Tests 2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-31G*-2868.26391284; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2869.02077179; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-2868.96548881; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Extra/Int2_a/SOLV_Linear SOLV_LinearGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-2869.02702407; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan2/Decoordination DecoordinationGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2868.26396992; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Insertion/Extra/Scans/Scan_chelate/Sum SumGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-2868.25614846; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-31G*-3177.92202572; 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/Scans/Scan/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-31G*-3177.86857681; 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
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