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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Racemization/From6RingTo5/No_Cat/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--456.926109285; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.09654544; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Bimetallic/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--3596.88148098; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Ensemble/Prev_Frozen Prev_FrozenGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.87515823; 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/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2215.00017560; Eh
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
Results 11-20 of 447 (Search time: 0.003 seconds).