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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c6-O2-S-H-c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1850.99515630; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c8-c9-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2007.86267805; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c7-c9Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1930.76029568; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c8-c9Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1779.12982508; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c9-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2007.90866609; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_int3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1508.42311436; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c9Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1779.18657607; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.30203560; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations H2O2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-151.615070481; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c1-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.78622863; Eh
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