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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/PaperStructures/Adducts A_NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.632335083; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/TS TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2NWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-849.937296783; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp_PCM WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G(D,P)-76.4410790803; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G(D,P)-773.286673374; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/solution TS2WWPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPCC-PVTZ-712.566653188; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_631dp TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31+G(D,P)-559.415969832; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Solvation/b3lyp/vacuum TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ-636.0293841; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; Eh
Results 5891-5900 of 6064 (Search time: 0.006 seconds).