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_ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBE1PBE; TD-FCCC-PVDZ-1288.899931; 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_tdpbe_augccpVDZ@ccpVDZ_smdPearce, HarrisonGaussian; 16; ES64L-G16RevC.01Single point StructureRPBE1PBE; TD-FCAUG-CC-PVDZ-719.9680758; 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_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
thumbnail.jpeg2-May-2024/calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/3_8_isomer _css_go_Santiago Piera, RaulGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-311G(D)-954.130692752; Eh
thumbnail.jpeg2-May-2024/calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/1_6_isomer _css_go_Santiago Piera, RaulGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-311G(D)-647.148690412; Eh
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