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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-3-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1737.98290065; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-3reFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1509.26060772; 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 TS-c1-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1817.78622863; 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-c4-c10Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1471.83598438; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c4-c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1700.55947765; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c4-OAc-c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1700.55818722; Eh
thumbnail.jpeg13-Jul-2018/B3LYPD3_calculations TS-c6-c7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-1930.76186996; 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-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 TS-c8-c9-OAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311++G**-2007.86267805; Eh
thumbnail.jpeg21-Oct-2016b4García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016b5García Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016b6eGarcía Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg21-Oct-2016b6tGarcía Muelas, RodrigoGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--
thumbnail.jpeg11-May-2021B_Fondevila, Adiran J. De AguirreGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(D) GENECP-1283.15473776; Eh
thumbnail.jpeg3-Nov-2017_B_-OHFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---66.28529421; eV
thumbnail.jpeg3-Nov-2017_B_-OH_2_H2OFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---95.69419934; eV