1. Institute of Chemical Research of Catalonia

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Showing results 6434 to 6453 of 20435 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/M06-2X NaFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--262.109393011; Eh
Login required18-Apr-2017/M06-2X NaFBOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--862.393278087; Eh
Login required18-Apr-2017/M06-2X NaOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--469.140307082; Eh
Login required18-Apr-2017/M06-2X phosphineMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--461.049678120; Eh
Login required18-Apr-2017/M06-2X TS-iso1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1422.88848227; Eh
Login required18-Apr-2017/M06-2X TS-iso1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-961.824803160; Eh
Login required18-Apr-2017/M06-2X TS-iso2_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1616.27706235; Eh
Login required18-Apr-2017/M06-2X TS1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1422.83475418; Eh
Login required18-Apr-2017/M06-2X TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-961.758810942; Eh
Login required18-Apr-2017/M06-2X TS2_adduct_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-2478.66050018; Eh
Login required18-Apr-2017/M06-2X TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-2017.62439738; Eh
Login required18-Apr-2017/M06-2X TS2_with_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-2316.42199221; Eh
Login required18-Apr-2017/M06-2X TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1855.37897623; Eh
Login required18-Apr-2017/M06-2X TS2_without_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-2009.50778624; Eh
Login required18-Apr-2017/M06-2X TS2_without_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1548.43182484; Eh
Login required18-Apr-2017/M06-2X TS3_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062XLanL2DZ; 6-311G**-1155.21478182; Eh
Login required18-Apr-2017/M06-2X TS_form_adductMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X6-311G**-1055.75535495; Eh
Login required21-Jun-2019/M062X AdductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XLanL2DZ; 6-311G**-1126.06307724; Eh
Login required21-Jun-2019/M062X After_borylationMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062XLanL2DZ; 6-311G**-2141.01709319; Eh
Login required21-Jun-2019/M062X B2pin2Mateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X6-311G**-822.431040656; Eh
Showing results 6434 to 6453 of 20435 < previous   next >