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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2017/THF TS-4-5-Br-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1797.82233890; Eh
thumbnail.jpeg26-Oct-2017/THF 7-Cl-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1552.04429788; Eh
thumbnail.jpeg26-Oct-2017/THF 7-Br-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1104.99207500; Eh
thumbnail.jpeg26-Oct-2017/THF 5-Br_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1797.83414397; Eh
thumbnail.jpeg26-Oct-2017/THF 5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.05732288; Eh
thumbnail.jpeg26-Oct-2017/THF TS-4-5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.02982302; Eh
thumbnail.jpeg26-Oct-2017/THF 5-Cl_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2244.88685062; Eh
thumbnail.jpeg26-Oct-2017/THF THFradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-231.874382497; Eh
thumbnail.jpeg26-Oct-2017/THF TS_H_abstraction_THFFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-464.165098393; Eh
thumbnail.jpeg26-Oct-2017/THF 6-Br-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1566.19226774; Eh
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