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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Jan-2019/Solv_Opt/B3LYP/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1502.73921091; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/B3LYP/TS_isom TS_isomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1691.38679517; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/B3LYP/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1691.38672781; Eh
thumbnail.jpeg30-Jan-2019/Solv_Opt/B3LYP/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1691.38376731; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/B3LYP/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-311G**-1691.30756169; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/B3LYP/TS1 TS1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1502.64499749; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/B3LYP/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYP6-311G**-1691.30073336; Eh
thumbnail.jpeg30-Jan-2019/Gas_Opt/B3LYP/TS_isom TS_isomGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-311G**-1691.30004445; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ B3LYP_D3BJGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--2104.11753328; Eh
thumbnail.jpeg1-Dec-2017/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--2104.02860710; Eh
Results 1-10 of 11 (Search time: 0.002 seconds).