1. Barcelona Supercomputing Center

Browsing by Subject Dyes/Pigments

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Showing results 1 to 20 of 45  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Jun-202455-dibromoindigoNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-6021.3878482; Eh
thumbnail.jpeg15-Jun-202455-dibromoindigo-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-6022.9548581; Eh
thumbnail.jpeg15-Jun-20246-bromoindigoNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-3448.0888619; Eh
thumbnail.jpeg15-Jun-20246-bromoindigo-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-3449.276585; Eh
thumbnail.jpeg15-Jun-202466-dibromoindigoNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-6021.3891599; Eh
thumbnail.jpeg15-Jun-202466-dibromoindigo-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-6022.9566999; Eh
thumbnail.jpeg15-Jun-202466-dicloroindigoNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-1793.6927963; Eh
thumbnail.jpeg15-Jun-202466-dicloroindigo-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-1794.8534881; Eh
thumbnail.jpeg15-Jun-2024alizarinNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-838.3621069; Eh
thumbnail.jpeg15-Jun-2024alizarin-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-839.1795482; Eh
thumbnail.jpeg13-Apr-2023Alizarin_neutral_opt+freqBerraud-Pache, RomainOrca; 5.0.3; RELEASEGeometry optimization MinimumDFTdef2-tzvp; def2-tzvp/C-838.48395279; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-anionicquinonoidalbaseNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-877.0909668; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-anionicquinonoidalbase-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-877.956043; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-flavyliumcationNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-878.0310344; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-flavyliumcation-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-878.8789736; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-neutralquinonoidalbaseNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-877.56988; Eh
thumbnail.jpeg15-Jun-2024anthocyanin-model-neutralquinonoidalbase-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-878.425658; Eh
thumbnail.jpeg15-Jun-2024aza-blue-dyeNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-2705.8692156; Eh
thumbnail.jpeg15-Jun-2024aza-blue-dye-tddftNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Single point StructureRCAM-B3LYP; TD-FCDEF2TZVPP-2708.076699; Eh
thumbnail.jpeg15-Jun-2024aza-mordant-redNieto Faza, OlallaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP GEN-2327.0630244; Eh
Showing results 1 to 20 of 45  next >