1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2023/functional_selection/energy_calc s1_energy_wb97xd_3jMayer, PéterGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD; TD-FCGEN-1462.4149511; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdwb_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ-1289.9129804; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdwb_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCGEN-1289.606966; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdwb_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ-720.4424867; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdwb_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCGEN-720.2806112; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCTZVP-720.6846902; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ-1733.2389523; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD; TD-FCTZVP-1733.6512117; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdwb_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD; TD-FCGEN-1732.9313728; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRwB97XD; TD-FCTZVP-1290.3059231; Eh
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