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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_substrate_trans_isomer_Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-618.288120000; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1364.59412321; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-953.785774182; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-953.781775123; Eh
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1145.58173962; Eh
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1145.58235318; Eh
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_isomerization_TSBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-618.278318594; Eh
thumbnail.jpeg13-Jul-2022MeOBpinBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-526.628512911; Eh
thumbnail.jpeg13-Jul-2022MeOBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-115.226460871; Eh
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_substrate_cis_isomerBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-618.285338461; Eh
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