1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-Dec-2024zn-CO2_cyclam-2e_M3Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1691.56568956; Eh
Login required13-Dec-2024zn-COOH_cyclam-2eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1692.08781105; Eh
Login required13-Dec-2024zn-COOH_cyclam-1eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1691.89592043; Eh
Login required13-Dec-2024zn-CO_cyclam-1eSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ CC-PVDZ GEN-1616.18624673; Eh
Login required13-Dec-2024zn-CO_cyclam_2Solé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ CC-PVDZ GEN-1616.09641534; Eh
thumbnail.jpeg3-Dec-202430Escofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSTO-3G-913.384159187; Eh
thumbnail.jpeg16-Jan-2026/FG_dataset/amidines/cu/111 cu-4aZc-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--262.07950854; eV
thumbnail.jpeg16-Jan-2026/FG_dataset/amidines/cu/111 cu-4aZd-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--261.94792162; eV
thumbnail.jpeg9-Sep-2024/Ni/111/adsorption/CH3CHO optSeemakurthi, Ranga Rohitvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--290.95242577; eV
thumbnail.jpeg27-Jul-2024/Ni_110/TS TS_COH+H__CHOHGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--458.84997461; eV
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