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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.91103706; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.37774690; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3865.25806550; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.37774820; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3864.40417162; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Epoxide_Isomerization/Alk_Isom/Zoom/Zoom/Guess_TS_FAIL Guess_TS_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--1837.90139908; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3596.10310135; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/Scan_CC3/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3864.37914084; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D3--2102.63887048; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2294.78801217; Eh
Results 1-10 of 87 (Search time: 0.001 seconds).