Ni-Photocatalyst_Indoline_Synthesis

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-108
PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 1Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--1644.4308787; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 1x(prima)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--1329.7732566; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 9Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.6514517; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 9tFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**--2095.6564244; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 9ossFondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**--2095.6567302; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction TS1-2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**--2095.6499501; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 1xx(prima)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--1959.0444102; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 2Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**--1655.9144966; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 10Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**--1341.3020064; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 11Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--1781.1100789; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction 3Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--1781.1179749; Eh
thumbnail.jpeg/Oxidative_addition-Halide_abstraction TS1-3Ox_Add_Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.6331232; Eh
thumbnail.jpeg/Migratory_Insertion TS-3-4x(endo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.6935927; Eh
thumbnail.jpeg/Migratory_Insertion 4x(endo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.7316703; Eh
thumbnail.jpeg/Migratory_Insertion TS-3-4(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.7026806; Eh
thumbnail.jpeg/Migratory_Insertion 4(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.7334151; Eh
thumbnail.jpeg/Migratory_Insertion TS-3-4x(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.692944; Eh
thumbnail.jpeg/Migratory_Insertion 4x(exo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.7385754; Eh
thumbnail.jpeg/Migratory_Insertion TS-3-4(endo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.689591; Eh
thumbnail.jpeg/Migratory_Insertion 4(endo)Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**--2095.7364454; Eh
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