1. Barcelona Supercomputing Center

Browsing by Subject Molybdenum Chalcogenides

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Showing results 1 to 20 of 90  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Oct-2024Mo3O4_1eMiro, PereADF; 2019; 304Geometry optimizationPBETZP-18.32687802; Eh
Login required18-Oct-2024Mo3O4_1e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024Mo3S4_0e_optMiro, PereADF; 2019; 304Geometry optimizationPBETZP-17.88508903; Eh
Login required18-Oct-2024Mo3S4_0e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024Mo3S4_1e_CASMiro, PereMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Login required18-Oct-2024Mo3S4_1e_optMiro, PereADF; 2019; 304Geometry optimizationPBETZP-18.04325305; Eh
Login required18-Oct-2024Mo3S4_1e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024Mo3S4_2e_optMiro, PereADF; 2019; 304Geometry optimizationPBETZP-18.07566824; Eh
Login required18-Oct-2024Mo3S4_2e_Singlet_CASMiro, PereMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Login required18-Oct-2024Mo3S4_2e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024Mo3S4_2e_Triplet_CASMiro, PereMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Login required18-Oct-2024Mo3S4_3e_Doublet_CASMiro, PereMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Login required18-Oct-2024Mo3S4_3e_optMiro, PereADF; 2019; 304Geometry optimizationPBETZP-17.98836152; Eh
Login required18-Oct-2024Mo3S4_3e_Quartet_CASMiro, PereMolcas; 24.02Single pointCASSCF; CASPT2ANO-RCC-
Login required18-Oct-2024Mo3S4_3e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024Mo3Se4_1eMiro, PereADF; 2019; 304Geometry optimizationPBETZP-17.92323568; Eh
Login required18-Oct-2024Mo3Se4_1e_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024NpI2Mo3O4Miro, PereADF; 2019; 304Geometry optimizationPBETZP-24.30905011; Eh
Login required18-Oct-2024NpI2Mo3O4_spMiro, PereADF; 2019; 304Single pointPBE0 == Not Default ==TZP-
Login required18-Oct-2024NpI2Mo3S4_Doublet_CASMiro, PereMolcas; 24.02Single pointCASSCFANO-RCC-
Showing results 1 to 20 of 90  next >