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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg1-Dec-2017/Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062XGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1838.18388589; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Glycidol GlycidolGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--268.296365635; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/IC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311G**-1490.3829328; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/FC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311G**-1678.9856348; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/FC FCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G**-1678.96329309; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/CC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--499.594888; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/CC CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--499.584668993; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/Reactants/Cat/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X6-311G**-1179.3427483; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/Reactants/Cat CatGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G**-1179.32377137; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/M06_2X/Int2_l Int2_lGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G**-1690.43098369; Eh
Results 11-20 of 68 (Search time: 0.001 seconds).