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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 1aPhF-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-1611.74339404; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 1bpin-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-582.154586978; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_7-8Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14805484; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33dan-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-1691.13346618; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_protonated_(TS-2BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.55598544; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 1ames-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-855.558745270; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_dimer_Zr(OO)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3867.99627137; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_(TS-3B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.09824905; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1364.59333201; Eh
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_TS1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1556.38882652; Eh
Results 61-70 of 106 (Search time: 0.001 seconds).