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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-May-2016TS_IIIJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.456885788; Eh
thumbnail.jpeg9-May-2016TS_VIIJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-895.398298016; Eh
thumbnail.jpeg9-May-2016TS_VJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-971.750683657; Eh
thumbnail.jpeg9-May-2016TS_IVJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.466717438; Eh
thumbnail.jpeg9-May-2016TS_IIJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-970.469264016; Eh
thumbnail.jpeg9-May-2016TS_VIJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-895.386220544; Eh
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NHRellán, MarcosGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-1220.32009350; Eh
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas/Solution TS_methylation_NH2Rellán, MarcosGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D)-1220.33429523; Eh
thumbnail.jpeg21-Jul-2020TS2-RL1-S-uncatJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPDEF2SVP-1056.61794407; Eh
thumbnail.jpeg21-Jul-2020TS2-RL1-R-uncatJover Modrego, JesúsGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPDEF2SVP-1056.61418431; Eh
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