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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2019/Solv_Opt/wB97XD/TS_isom TS_isomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G**-1690.95828039; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/wB97XD/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G**-1502.36363016; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/wB97XD/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G**-1690.95469869; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/wB97XD/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G**-1690.95801828; Eh
thumbnail.jpeg1-Dec-2017/Racemization/TS_H/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.91332746; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/No_Cat No_CatGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--456.726372899; Eh
thumbnail.jpeg1-Dec-2017/Racemization/TS_Rac TS_RacGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--456.389672738; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_EqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2215.44043036; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2215.49396577; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_AxGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2215.44947194; Eh
Results 1-10 of 87 (Search time: 0.001 seconds).