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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations alkyneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-308.494717503; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_O2_S_H_c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1849.88095087; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_c6_c8_OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-2007.04322247; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c6_yne_OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-2007.06263261; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c8-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2007.89457347; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1816.65964985; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c8Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1779.14939595; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1470.93986042; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1588.61959699; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-228.697666228; Eh
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