1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdwb_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRwB97XD; TD-FCTZVP-1290.3059231; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCGEN-1288.5783945; Eh
thumbnail.jpeg18-Apr-2024tCo-CN+6H2O_tdpbe_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCTZVP-1289.2799493; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCTZVP-720.919834; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdb3_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCGEN-720.5123832; Eh
thumbnail.jpeg18-Apr-2024tCo-MeO+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1465.7321273; Eh
thumbnail.jpeg18-Apr-2024tCo-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-2084.9407963; Eh
thumbnail.jpeg18-Apr-2024tCo-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-1970.3923806; Eh
thumbnail.jpeg18-Apr-2024thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumRB3LYP; TD-FCCC-PVDZ AUG-CC-PVDZ-989.5174432; Eh
thumbnail.jpeg18-Apr-2024tCo-Cl_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1199.0984875; Eh
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