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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom2 Zoom2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2220.01079469; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Dimer/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--3596.91471562; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1838.19161356; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2142.19466855; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Alkoxide AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1953.61750832; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OEp_Insertion/Bimetallic/Scan_CC3 Scan_CC3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--3864.41479869; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/IC_Isomerization/Alkoxide2 Alkoxide2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.32536440; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC3/Zoom/Guess2_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.38948276; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Scan_FAIL Scan_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--2026.46318456; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Alkoxide AlkoxideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--1838.30235967; Eh
Results 31-40 of 447 (Search time: 0.007 seconds).