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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Oct-2020/Rh/TScis_IV_Va MM3-15-cisRhciclohexadiene_cyclopropanation-DISTAL-TSoptArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.18666984; Eh
thumbnail.jpeg16-Oct-2020/Rh/TS_Va_VII MM3-27-cisdistal_int-to-CHDprod-TSopt_maxstep5Armengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.20402067; Eh
thumbnail.jpeg16-Oct-2020/Rh/TS_Va_VIa MM3-26-cisdistal_int-to-ciscyclopropane-TSoptArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.20487770; Eh
thumbnail.jpeg16-Oct-2020/Rh/TS_Va_Vb MM3-34-transdistal-to-cisdistal-TSopt_unfrozenArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.18831489; Eh
thumbnail.jpeg16-Oct-2020/Rh/TScis_IV__VIc MM3-6-ciscyclopropanation-CHD-TSoptArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.18019178; Eh
thumbnail.jpeg16-Oct-2020/Rh/Mes mesityleneArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-350.235781599; Eh
thumbnail.jpeg16-Oct-2020/Rh/1a 1aArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-697.981886190; Eh
thumbnail.jpeg16-Oct-2020/Rh/Va MM3-18-cis-distal-TS-LESSArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-
thumbnail.jpeg16-Oct-2020/Rh/TStrans_IV__VId MM3-16-transcyclopropanation-CHD-PROXIMAL-TSoptArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.18069784; Eh
thumbnail.jpeg16-Oct-2020/Rh/TS_Vb_VIb MM3-29-transdistal_int-to-transcyclopropane-TSoptArmengol i Relats, HelenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2905.21188828; Eh
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