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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based Rot_EsterGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.537964942; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Pyridine_Based Or_EsterGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.535536841; Eh
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 HC_PyHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.519018688; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways Adduct_Water_DimerGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-575.149012857; Eh
thumbnail.jpeg18-Feb-2021/Mechanism_Details/Alt_Pathways Adduct_tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-655.955352295; 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 Adduct_WaterGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-498.702652491; 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
Results 1-10 of 311 (Search time: 0.002 seconds).