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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Sep-2016quan1Gaggioli, Carlo AlbertoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP--499.814153210; Eh
thumbnail.jpeg12-Jun-2019/OPTFREQ TS_C1A2Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRB3LYPcc-pVDZ-3674.19607774; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ C6A8_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization TSRB3LYPcc-pVDZ-4048.13342533; Eh
Login required18-Jun-2019Calix5OMe_coroneneLledó, AgustíGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP--
Login required19-Feb-2019alledo12Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYP--
Login required2-Feb-2019alledo09Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYP--
Login required19-Feb-2019alledo13Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureRB3LYP--
thumbnail.jpeg13-Sep-2021da_c60_TS-66Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYP6-311++G(2D,2P)-2481.162827; Eh
thumbnail.jpeg25-Jun-2020o-HemiacetalSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1130.3729546; Eh
thumbnail.jpeg24-Jun-2020o-Enol-2Sangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2692215; Eh
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