1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom149_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6373028; Eh
Login required26-Aug-2024azido_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-526.406257364; Eh
Login required26-Aug-2024geom148_nox_w5_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-705.6407188; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W12O42-1HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
Login required26-Aug-2024geom4_eeGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6614.7058491; Eh
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2522-2425Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg16-Jan-2026/FG_dataset/amides/ir/111 ir-49X3-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--494.34828486; eV
thumbnail.jpeg31-May-2024/Profiles/mpg-C₃N₄ TS-H-VP-mpg-C₃N₄Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2011.30357458; eV
thumbnail.jpeg31-May-2024/Profiles/mpg-C₃N₄ H-VP-mpg-C₃N₄Morales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg10-Sep-2024Pt_NH3_2_keto3S_h_cl_scaffoldRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1978.24328485; eV
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