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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Apr-2017/B3LYP-D3 TS-iso1_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-962.126145505; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) I5-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2194.48386748; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) TS5-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-31G(d)-2194.48275227; Eh
Login required18-Apr-2017/B3LYP 1Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1423.30696336; Eh
Login required18-Apr-2017/B3LYP 2Int-trans_bisMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLanL2DZ; 6-311G**-1616.78208924; Eh
Login required18-Apr-2017/B3LYP-D3 phosphineMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--461.172569291; Eh
thumbnail.jpeg19-Jul-2017/Hydrogen_substituent_(R=H) I3-HMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ; 6-31G(d)-2194.48563438; Eh
thumbnail.jpeg19-Jul-2017/Methyl_substituent_(R=Me) TS5-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPLANL2DZ; 6-31G(d)-2233.80489734; Eh
Login required18-Apr-2017/B3LYP TS2_without_OPh_monoMateo, AnnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLanL2DZ; 6-311G**-1548.91429366; Eh
thumbnail.jpeg20-Jul-2017I12-MeMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ; 6-31G(d)-2233.91009738; Eh
Results 61-70 of 6834 (Search time: 0.001 seconds).