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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Reactants/Iodide IodideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--11.4927518707; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Me_Cl/Reactants/Chloride ChlorideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D3--15.0283281733; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Insertion/TS2/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-2696.42954388; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Me_Cl/Poly/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-3481.37013907; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt2 Opt2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-31G*-3177.95455581; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Insertion/TS3/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2696.42361005; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Me_Cl/Insertion/TS2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-3171.60908992; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Insertion/TS2/FAIL/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2696.43078868; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_Cl_I/Poly/Scans/Scan2/Sum/Freq/FAIL/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-31G*-3177.95239751; Eh
thumbnail.jpeg17-Oct-2016/Dimer/Al_H_I/Insertion/TS2/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization Structure-6-311G**-2696.42776711; Eh
Results 1-10 of 19 (Search time: 0.001 seconds).