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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based TS_H_to_PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.518612373; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based TS_decomp_PyGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.512103574; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-655.922351075; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_Water_MonoGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-498.666521093; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways TS_Water_DimerGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-575.120178067; Eh
thumbnail.jpeg18-Feb-2021/Toluene TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.485703479; Eh
thumbnail.jpeg18-Feb-2021/Water TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.360395648; Eh
thumbnail.jpeg18-Feb-2021/Water TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.511807231; Eh
thumbnail.jpeg18-Feb-2021/Water TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.493812498; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.495638181; Eh
Results 1-10 of 95 (Search time: 0.001 seconds).