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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_3reFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1508.38296761; Eh
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-1-ClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1969.68042250; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c5_O2_SFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1620.81830543; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations MECPFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1621.75006122; 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/M06_calculations bh_c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1470.97765645; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_alkFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-308.232675974; Eh
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-4-c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.29871340; Eh
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