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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_AngleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2102.79508368; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom/RestartGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.91892766; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/CC CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2103.38376203; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS_H TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--1837.79940174; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Prod_IsomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--456.275996851; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.90391088; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/TS/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2102.76968997; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--2026.36444231; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Linear_Carbonate_WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2102.79264282; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D3--2102.79569451; Eh
Results 22981-22990 of 104508 (Search time: 0.016 seconds).