1. Institute of Chemical Research of Catalonia

Browsing by Subject cyclam

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Showing results 1 to 20 of 29  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-May-2025add-postTS-2e_FREQ_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1844.97457305; Eh
thumbnail.jpeg6-May-2025add-postTS-3e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.06002434; Eh
thumbnail.jpeg6-May-2025add-preTS-2e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1844.99284974; Eh
thumbnail.jpeg6-May-2025add-preTS-3e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1845.07714991; Eh
thumbnail.jpeg6-May-2025cl_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-460.382813860; Eh
thumbnail.jpeg6-May-2025co2_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-188.602213614; Eh
thumbnail.jpeg6-May-2025co_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-113.322728497; Eh
thumbnail.jpeg6-May-2025h2o_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-76.4272859321; Eh
thumbnail.jpeg6-May-2025h3o2_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-152.334792908; Eh
thumbnail.jpeg6-May-2025h4o2_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-152.867757185; Eh
thumbnail.jpeg6-May-2025hco3_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-264.555028125; Eh
thumbnail.jpeg6-May-2025mecn_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-132.773559921; Eh
thumbnail.jpeg6-May-2025tba-cl_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1146.50056033; Eh
thumbnail.jpeg6-May-2025tba_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-686.101935131; Eh
thumbnail.jpeg6-May-2025TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ CC-PVDZ GEN-1844.96930368; Eh
thumbnail.jpeg6-May-2025TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ CC-PVDZ GEN-1845.05460516; Eh
thumbnail.jpeg6-May-2025zn-cl_cyclam-1e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1963.28553394; Eh
thumbnail.jpeg6-May-2025zn-cl_cyclam_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1963.20018293; Eh
thumbnail.jpeg6-May-2025zn-CO2_cyclam-1e_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1691.47948218; Eh
thumbnail.jpeg6-May-2025zn-CO2_cyclam-2e_M3_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1691.56559879; Eh
Showing results 1 to 20 of 29  next >