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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/No_Al/Uncatalyzed/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--456.831055199; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess/TZDP TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--801.623153046; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/No_Al/Water_Catalyzed/TS_CC_2Water/TZDP TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--878.081850399; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq_Zoom Freq_ZoomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3596.10310209; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Test TestGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--3596.10990027; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Side_Intermediates/TS_CC_Down_OH/Modified_631G Modified_631GGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.40415609; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlkGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.82625673; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/TZDP TZDPGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.82696909; Eh
thumbnail.jpeg1-Dec-2017/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD--2026.87868187; Eh
Results 31-40 of 72 (Search time: 0.002 seconds).