1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2024Int2Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRM06LDEF2SVP-1294.80148043; Eh
thumbnail.jpeg28-Feb-2024TS4Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1429.41054896; Eh
thumbnail.jpeg28-Feb-2024TS1Alves, ErickGaussian; 16; EM64L-G16RevC.01Geometry optimization TSRM06LDEF2SVP-1294.79440795; Eh
thumbnail.jpeg28-Feb-2024SP_substrate_6-membered-ringAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-515.5513486; Eh
thumbnail.jpeg28-Feb-2024SP_Int12Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1527.1928677; Eh
thumbnail.jpeg28-Feb-2024SP_Int13Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1527.2026345; Eh
thumbnail.jpeg28-Feb-2024SP_MethoxyamineAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-171.0634193; Eh
thumbnail.jpeg28-Feb-2024SP_AcCNAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-132.7984258; Eh
thumbnail.jpeg28-Feb-2024SP_HOAcAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-229.1592819; Eh
thumbnail.jpeg28-Feb-2024SP_OAcAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-228.6726907; Eh
Results 161-170 of 184 (Search time: 0.002 seconds).

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