1. Institute of Chemical Research of Catalonia

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Showing results 21 to 40 of 196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/B3LYP FluorobenzeneMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--331.580394245; Eh
Login required18-Apr-2017/B3LYP Int1_1monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.102625354; Eh
Login required18-Apr-2017/B3LYP Int1_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-962.104134231; Eh
Login required18-Apr-2017/B3LYP Int2_1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1155.60878437; Eh
Login required18-Apr-2017/B3LYP Int2_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1155.57808871; Eh
Login required18-Apr-2017/B3LYP NaMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--162.186364377; Eh
Login required18-Apr-2017/B3LYP NaFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--262.236780720; Eh
Login required18-Apr-2017/B3LYP NaFBOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--862.694118189; Eh
Login required18-Apr-2017/B3LYP NaOPhMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--469.310243661; Eh
Login required18-Apr-2017/B3LYP phosphineMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--461.167090441; Eh
Login required18-Apr-2017/B3LYP TS-iso1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.27042092; Eh
Login required18-Apr-2017/B3LYP TS-iso1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.099590965; Eh
Login required18-Apr-2017/B3LYP TS-iso2_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1616.74586737; Eh
Login required18-Apr-2017/B3LYP TS1_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1423.22289427; Eh
Login required18-Apr-2017/B3LYP TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.035012493; Eh
Login required18-Apr-2017/B3LYP TS2_adduct_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2479.40219673; Eh
Login required18-Apr-2017/B3LYP TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2018.25410956; Eh
Login required18-Apr-2017/B3LYP TS2_with_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2317.12477985; Eh
Login required18-Apr-2017/B3LYP TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1855.97233774; Eh
Login required18-Apr-2017/B3LYP TS2_without_OPh_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2010.08629025; Eh
Showing results 21 to 40 of 196 < previous   next >