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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_c4_c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1470.93539337; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c8_OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-2006.60092827; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1621.29321850; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations c4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.86872617; 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/M06_calculations bh_c5_O2_TFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUM066-311++G**-1620.80162076; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_TS_4_c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1816.16258924; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_int1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1740.21888844; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations 1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1740.99750973; Eh
thumbnail.jpeg13-Jul-2018/M06_calculations bh_int4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM066-311++G**-1587.61719130; Eh
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