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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/OH_Insertion/Monometallic/Scans/Scan_FC_H_2Al Scan_FC_H_2AlGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--3596.95712529; 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/Scan_RO/Guess1_FAIL Guess1_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--3675.85567268; 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/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide HydroxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--75.8498961213; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2102.82164384; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Frozen_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.31011635; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_Isom Scan_IsomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.92474874; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Restart RestartGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.87559739; Eh
Results 1-10 of 447 (Search time: 0.007 seconds).