Browsing by Subject Boron

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Showing results 1 to 20 of 77  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2022B2pin2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-822.820571756; Eh
thumbnail.jpeg13-Jul-2022B2pin2OMeBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-938.110104677; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1046.58467722; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1046.59269834; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan BpinBdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-931.378852174; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan E-2Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-720.133086838; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TS-Bpin-to-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1046.56550397; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1766.69812951; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1766.68924456; Eh
thumbnail.jpeg14-Oct-2021/DIRECT TSA-DIRECTMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1503.11668137; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_I1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.016357168; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_ProductBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.546414475; 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_E-path_TS2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-953.781775123; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_isomerization_TSBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYP6-311G(D,P)-426.488875263; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_cis_isomerBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-426.495309302; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_trans_isomerBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-426.500362966; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.018593803; Eh
thumbnail.jpeg13-Jul-2022/(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_ProductBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-838.548493611; 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