1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2024/Ni_211 Ni-HGonzález Acosta, José Manuelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--637.03683932; eV
Login required26-Aug-2024geom53_aa_A_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-6869.93068854; Eh
Login required26-Aug-2024geom26_aa_A_LLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G(D)-6869.797039; Eh
Login required26-Aug-2024geom53_aa_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6868.31509642; Eh
Login required26-Aug-2024geom15_ae_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6741.59067003; Eh
Login required26-Aug-2024geom0_w10_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-764.7319592; Eh
Login required26-Aug-2024geom53_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4023921; Eh
Login required26-Aug-2024geom26_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.420427; Eh
Login required26-Aug-2024geom0_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-764.3564966; Eh
Login required26-Aug-2024geom15_eeGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6614.7026556; Eh
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