1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required8-May-2026ru-dmbpy_M1Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimumb3lypLANL2DZ CC-PVDZ GEN-1816.16589792; Eh
Login required8-May-2026ru-dmbpy-Mo6-2e_M1_TDDFT_100statesSolé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point Structuretd; ub3lypLANL2DZ CC-PVDZ GEN-3652.4409935; Eh
Login required8-May-2026ru-dmbpy-Mo6-2e_M1_FREQSolé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point Structureub3lypLANL2DZ CC-PVDZ GEN-3652.44099354; Eh
Login required8-May-2026ru-dmbpy-Mo6-1e_M4_CONF2Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimumb3lypLANL2DZ CC-PVDZ GEN-3652.25171606; Eh
Login required8-May-2026ru-dmbpy-Mo6-1e_M2_TDDFTSolé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point Structuretd; b3lypLANL2DZ CC-PVDZ GEN-3652.3174245; Eh
Login required8-May-2026ru-dmbpy-Mo6-1e_M4Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimumb3lypLANL2DZ CC-PVDZ GEN-3652.24293776; Eh
Login required8-May-2026ru-dmbpy-Mo6-1e_M2Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimumb3lypLANL2DZ CC-PVDZ GEN-3652.31742454; Eh
Login required8-May-2026ru-dmbpy-Mo6_M3_2Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization Minimumb3lypLANL2DZ CC-PVDZ GEN-3652.12300171; Eh
Login required8-May-2026ru-dmbpy-Mo6_M3_TDDFTSolé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point Structuretd; b3lypLANL2DZ CC-PVDZ GEN-3652.1230017; Eh
Login required8-May-2026ru-dmbpy-Mo6-2e_M1Solé Daura, AlbertGaussian; 16; ES64L-G16RevA.03Single point Structureub3lypLANL2DZ CC-PVDZ-3652.44099354; Eh
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