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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2017/THF PhradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-231.634164717; Eh
thumbnail.jpeg26-Oct-2017/THF TS-4-5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04522643; Eh
thumbnail.jpeg26-Oct-2017/THF 7-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1103.20701080; Eh
thumbnail.jpeg26-Oct-2017/THF TS-4-5-Cl_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2244.84805196; Eh
thumbnail.jpeg26-Oct-2017/THF TS-4-5-Br_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1797.80474250; Eh
thumbnail.jpeg26-Oct-2017/THF 6-Cl-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2013.24570877; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines TS-4-5-I-PMe2PhFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2371.43028050; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines 5-I_T-PMe2PhFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2371.44128873; Eh
thumbnail.jpeg26-Oct-2017/Toluene TS_H_abstraction_TolueneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-503.285594423; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines 5-I_T-PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2946.82830820; Eh
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