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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6465836; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6070112; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42706564; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.39098259; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42857097; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42857097; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_LANL2TZRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-4849.42706564; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6476296; Eh
thumbnail.jpeg23-Jan-2018/no_Dispersion Pd(PR3)2(Toluene)Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRPBEPBE6-31+g**; SDD-2469.75314423; Eh
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