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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88351325; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyOctSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2205.71625126; Eh
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1w)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.33326034; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE TSA-TFEMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1955.32141469; Eh
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-H)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-1892.43130806; Eh
thumbnail.jpeg10-Mar-2021/COPPER/TS 33dan-Cu-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-3311.92866685; Eh
thumbnail.jpeg10-Mar-2021/PALLADIUM/TS 1apin-Pd-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-1407.96286464; Eh
thumbnail.jpeg10-Mar-2021/COPPER/TS 1apin-Cu-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-2163.67877407; Eh
thumbnail.jpeg10-Mar-2021/LITHIUM/TS 33pin-Li-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1393.67238370; Eh
thumbnail.jpeg10-Mar-2021/COPPER/TS 33pin-Cu-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-2984.88589946; Eh
Results 31-40 of 75 (Search time: 0.001 seconds).