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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CCSD/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---1828.29113506; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2220.02941249; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--2103.50023950; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/TS TSGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2220.06742066; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen/OptGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2220.08692276; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Alcohol_AcidityAnalysis/Free_Alkoxide/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---1838.32577666; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/Ligand_BasicityAnalysis/Guess_TS_H/Guess GuessGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--1646.04678015; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/TS/Freq FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D3--2102.63887048; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/FAIL FAILGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point Structure---2102.82844608; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_FreqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD--2102.82164384; Eh
Results 151-160 of 169 (Search time: 0.002 seconds).