1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom23_nox2_w8_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1258.4621268; Eh
Login required26-Aug-2024geom23_nox2_w5_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1029.5050183; Eh
Login required26-Aug-2024azido_HLT_6311Gdp_m062xGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X6-311G(D,P)-526.2586553; Eh
Login required26-Aug-2024geom4_ae_A_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G-6741.59068349; Eh
thumbnail.jpeg6-Sep-2024/M06L/W W12O42-2HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg18-Jun-2024/Transition_states/Au/111 2425-2323Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg16-Jan-2026/FG_dataset/amidines/zn/0001 zn-14Z1-aMorandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--94.70050525; eV
thumbnail.jpeg31-May-2024/Profiles/mpg-C₃N₄ VPH-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_metRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1977.71315152; eV
thumbnail.jpeg10-Sep-2024Pt_NH3_2_keto3S_hclRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1978.06576528; eV
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