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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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 3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.30203560; 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 TS-c1-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.78622863; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c4-c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.83598438; 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 c4-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1700.58620775; Eh
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