1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-202306_Int1-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3084.08953117; Eh
thumbnail.jpeg28-Apr-202307_Int4-C_CuSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3387.94619062; Eh
thumbnail.jpeg28-Apr-202303_Int2i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3200.74466674; Eh
thumbnail.jpeg28-Apr-202305_Int3i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) SDD GEN-3012.14408341; Eh
thumbnail.jpeg28-Apr-202304_TS23i_NiSciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D,P) SDD GEN-3200.73756127; Eh
thumbnail.jpeg29-Jan-2024V_Int1_DGaray Ruiz, DiegoADF; 2016Single pointPBETZ2P-
thumbnail.jpeg29-Jan-2024V_Int2_AGaray Ruiz, DiegoADF; Geometry optimizationPBETZ2P-
thumbnail.jpeg29-Jan-2024V_Int0_LigGaray Ruiz, DiegoADF; Single pointPBETZ2P-
thumbnail.jpeg31-Jul-2023/M_P_SACs/M_tr_C4P0_C5P1/Fe_tr_C4P0_C5P1 rel_111Minotaki, Mariavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--653.75637229; eV
thumbnail.jpeg7-Mar-2024SP_A17García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P) LANL2DZ GENECP-516.8571197; Eh
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