1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom116_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0186904; Eh
Login required26-Aug-2024geom65_nox2_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1411.3406527; Eh
Login required26-Aug-2024geom31_nox_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1087.8466829; Eh
Login required26-Aug-2024geom18_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1282989; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Ru/0001 1401-1301Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexFrequenciesDFT--
thumbnail.jpeg16-Jan-2026/FG_dataset/amidines/pd/111 pd-26Z3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--298.70447412; eV
Login required19-Mar-2026/PW P00W03O11-2H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-4.89994959; Eh
Login required19-Mar-2026/PW P01W09O31-0H-iso-0Buils, JordiADF; 2019Geometry optimizationPBETZP-13.14427276; Eh
Login required19-Mar-2026/Adsorptions/HF dl-HF-Ag(111)Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complexGeometry optimizationDFT--339.51323819; eV
Login required26-Aug-2024geom65_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4076966; Eh
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