1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024thymine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-454.2543316; Eh
thumbnail.jpeg18-Apr-2024uracil_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-414.927635; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+8H2O_tdb3-gd3bj_ccpVTZ-augccpVTZ-ccpVQZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCCC-PVTZ AUG-CC-PVTZ CC-PVQZ-1443.9079908; Eh
thumbnail.jpeg28-Feb-2024SP_TS2Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1199.7241823; Eh
thumbnail.jpeg28-Feb-2024SP_TS3Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1201.5884557; Eh
thumbnail.jpeg28-Feb-2024SP_TS4Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1430.8476564; Eh
thumbnail.jpeg28-Feb-2024SP_TS7Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1527.199519; Eh
thumbnail.jpeg28-Feb-2024SP_TS5Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1297.9885714; Eh
thumbnail.jpeg28-Feb-2024SP_TS1Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1296.1047514; Eh
thumbnail.jpeg28-Feb-2024SP_TS6Alves, ErickGaussian; 16; EM64L-G16RevC.01Single point StructureRM06LDEF2TZVP-1527.1918449; Eh
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