1. Institute of Chemical Research of Catalonia

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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.jpeg2-Aug-2024ebeSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDCC-PVDZ GEN-2297.75802968; Eh
thumbnail.jpeg2-Aug-2024ebe_1eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-2297.86511091; Eh
thumbnail.jpeg2-Aug-2024ebe_1e-N-co2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-2486.40286355; Eh
thumbnail.jpeg2-Aug-2024ebe_1e_excSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XD; TD-FCCC-PVDZ GEN-2297.85625140; Eh
thumbnail.jpeg2-Aug-2024ebe_2eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDCC-PVDZ GEN-2297.93657489; Eh
thumbnail.jpeg2-Aug-2024ebe_2e-N-co2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-2486.50484594; Eh
thumbnail.jpeg2-Aug-2024ebe_2e_Ncoo_NcooSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDCC-PVDZ GEN-2675.07409824; Eh
thumbnail.jpeg2-Aug-2024ebe_excSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD; TD-FCCC-PVDZ GEN-2297.74590842; Eh
thumbnail.jpeg2-Aug-2024eqeSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XDCC-PVDZ GEN-1976.98094913; Eh
thumbnail.jpeg2-Aug-2024eqe_1eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-1977.07767530; Eh
thumbnail.jpeg2-Aug-2024eqe_1e_excSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XD; TD-FCCC-PVDZ GEN-1977.06741120; Eh
thumbnail.jpeg2-Aug-2024eqe_1e_n-cooSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-2165.62417512; Eh
thumbnail.jpeg2-Aug-2024eqe_2eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUwB97XDCC-PVDZ GEN-1977.14114908; Eh
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