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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/wB97xD 1Int-cis_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-1423.06036328; Eh
Login required18-Apr-2017/B3LYP-D3 TS2_with_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1856.06191934; 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/wB97xD Int1_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XDLanL2DZ; 6-311G**-961.917007379; Eh
Login required18-Apr-2017/B3LYP-D3 TS1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.059741376; Eh
Login required18-Apr-2017/B3LYP-D3 TS2_adduct_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-2018.34444612; Eh
Login required18-Apr-2017/B3LYP phosphineMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--461.167090441; Eh
Login required18-Apr-2017/wB97xD BnepFMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD--393.222873443; Eh
Login required18-Apr-2017/B3LYP NaMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP--162.186364377; Eh
Login required18-Apr-2017/B3LYP-D3 Int2_2_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1155.61447626; Eh
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