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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-May-2019C1Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM06Lcc-pVTZ-3674.6030123; Eh
thumbnail.jpeg17-Aug-2022C2_t_C7Br7+3_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18284.3770665; Eh
thumbnail.jpeg17-Jan-2020c2DD_frqSwart, MarcelADF; 2017Single point TSDFTTZ2P-
thumbnail.jpeg17-Jan-2020c2DD_optSwart, MarcelADF; 2017Geometry optimization QuildDFTTZ2P-
thumbnail.jpeg17-Jan-2020c2DU_frqSwart, MarcelADF; 2017Single point TSDFTTZ2P-
thumbnail.jpeg17-Jan-2020c2DU_optSwart, MarcelADF; 2017Geometry optimization QuildDFTTZ2P-
thumbnail.jpeg17-Jan-2020c3_frqSwart, MarcelADF; 2017Single point TSDFTTZ2P-
thumbnail.jpeg17-Jan-2020c3_optSwart, MarcelADF; 2017Single point QuildDFTTZ2P-
Login required22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
Login required22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
thumbnail.jpeg22-Oct-2020C60Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM062XCC-PVTZ-2286.1876382; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A1Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-3757.18041472; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A10Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-5162.02176403; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A10_56Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-5161.99160046; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A2Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2720.74715354; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A3Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2798.09478919; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A3PArtigas, AlbertGaussian; 09; AM64L-G09RevD.01Single point StructureRB3LYPcc-pVDZ-2798.09392815; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A3PA4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization TSRB3LYPcc-pVDZ-2798.07086484; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A4Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-2798.14319775; Eh
thumbnail.jpeg3-Oct-2019/C60ACET/OPTFREQ A5Artigas, AlbertGaussian; 09; AM64L-G09RevD.01Geometry optimization MinimumRB3LYPcc-pVDZ-1761.69957637; Eh