1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCAUG-CC-PVDZ-1289.0221417; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCCC-PVTZ-1289.2892614; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdcamb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRCAM-B3LYP; TD-FCTZVP-1290.1862323; Eh
thumbnail.jpeg28-Feb-2024SP_Int5(1-A)Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1199.7482702; Eh
thumbnail.jpeg28-Feb-2024SP_Int7(1-B)Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1201.6384608; Eh
thumbnail.jpeg28-Feb-2024SP_Ketone_ProductAlves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-770.9801711; Eh
thumbnail.jpeg28-Feb-2024SP_Int6Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1201.591613; Eh
thumbnail.jpeg28-Feb-2024SP_Int9Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1430.8529393; Eh
thumbnail.jpeg28-Feb-2024SP_Int8Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1430.8515021; Eh
thumbnail.jpeg28-Feb-2024SP_Int4Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1199.7548975; Eh
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