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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg14-Oct-2021/STEP-A/iPrOH TSB-iPrOHMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1131.33608896; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/iPrOH TSA-iPrOHMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1696.97325961; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/MeOH TSCMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1618.36590500; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/MeOH TSBMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1131.33849545; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/MeOH TSAMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1618.35676855; 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
thumbnail.jpeg13-Jul-2022/(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-1556.39072019; 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)-(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
Results 1-10 of 23 (Search time: 0.0 seconds).