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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC/Alter/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2141.38736622; 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/NMR_IR/IR/wB97xD/HCarb_Water HCarb_WaterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2103.34214861; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--1839.01031679; Eh
thumbnail.jpeg1-Dec-2017/NMR_IR/IR/BP86/Carbonate CarbonateGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP86--2027.46224980; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_2Water_CC/Frozen FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Minimum---877.857643414; 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/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
Results 31-40 of 1817 (Search time: 0.001 seconds).