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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/NMR_IR/IR/wB97xD/HCarb_Water HCarb_WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2103.34214861; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/TS_CC_2Water/TZDP/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--878.163455104; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2294.78801217; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Carbonate2 Carbonate2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2294.81196292; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_5 Scan_2_5González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.832506666; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/Opt OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--307.612159216; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen_CO2_FAIL Frozen_CO2_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2102.85891321; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2215.50824931; Eh
thumbnail.jpeg1-Dec-2017/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2214.94492594; Eh
Results 21-30 of 447 (Search time: 0.006 seconds).