1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Apr-2024tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1275.1174142; Eh
thumbnail.jpeg18-Apr-2024tC-DEA+6H2O_tdb3_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevB.01Single point StructureRB3LYP; TD-FCAUG-CC-PVDZ-1733.7866455; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdpbe_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCAUG-CC-PVDZ-719.9680758; 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_tdpbe_ccpVTZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCCC-PVTZ-720.118792; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdpbe_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCCC-PVDZ-719.882334; 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-2024uracil+4H2O_tdpbe_tzvp_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCTZVP-720.1190772; Eh
thumbnail.jpeg18-Apr-2024uracil+4H2O_tdpbe_pc1_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCGEN-719.7127201; Eh
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