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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-559.529599126; Eh
thumbnail.jpeg24-Feb-2020/SupportingStructures/Benchmark/b3lyp_6311dp TS2WPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-636.028559868; 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_6311dp TS2NPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311++G(D,P)-773.442112923; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima BenzaldehydePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-345.719632320; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima NButylaminePérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-213.904198497; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima WaterPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-76.4666514750; Eh
thumbnail.jpeg24-Feb-2020/PaperStructures/Minima HemiaminalPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPCC-PVTZ-559.630034705; Eh
Results 91-98 of 98 (Search time: 0.001 seconds).