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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c3-c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.77678372; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-1-ClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1969.68042250; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-4-c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.29871340; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations HOAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-229.178252613; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations H2OFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-76.4671065915; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-615.810870096; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311++G**-150.377261042; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c5-O2-S-HFunes-Ardoiz, Ignacio-Single point Structure---
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c4-OAc-c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1700.55818722; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c4-c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1700.55947765; Eh
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