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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_isom/Zoom ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.91646041; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/TS_Guess TS_GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---533.297984099; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--3596.10604474; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC Scan_CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2026.44086473; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.35431490; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.37532322; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Side_Intermediates/TS_CC_FreeAlk/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.82626864; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Scan_FAIL/Guess_FAIL Guess_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.31497393; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom/Guess_FAIL Guess_FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.76261001; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2026.37532322; Eh
Results 91-100 of 169 (Search time: 0.003 seconds).