1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2024TS5Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1296.69857219; Eh
thumbnail.jpeg28-Feb-2024MethoxyamineAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-170.865905270; Eh
thumbnail.jpeg28-Feb-2024AcCNAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-132.647080965; Eh
thumbnail.jpeg28-Feb-2024BenzyneAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-230.721424499; Eh
thumbnail.jpeg28-Feb-2024SP_substrate_6-membered-ringAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-515.5513486; Eh
thumbnail.jpeg28-Feb-2024m_CF3Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1046.93420410; Eh
thumbnail.jpeg28-Feb-2024m_ClAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1169.64356953; Eh
thumbnail.jpeg28-Feb-2024m_BrAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-3283.33485542; Eh
thumbnail.jpeg28-Feb-2024m_CNAlves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-802.353292792; Eh
thumbnail.jpeg28-Feb-2024SP_SubstrateAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-710.9440471; Eh
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