1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024azido2_w6_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1511.7930175; Eh
Login required26-Aug-2024geom148_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0152522; Eh
Login required26-Aug-2024geom23_nox2_w4_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-952.6998473; Eh
Login required26-Aug-2024geom4_ae_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6741.4241494; Eh
thumbnail.jpeg6-Sep-2024/M06L/V V02O07-0HBuils, JordiADF; 2019Single pointM06-L == Not Default ==TZP-
thumbnail.jpeg31-May-2024/Profiles/mpg-C₃N₄ H-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_keto4_h_cl_scaffoldRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2002.40834941; eV
thumbnail.jpeg10-Sep-2024Pt_NO3_2_1S_h_cl_metalRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2027.41443406; eV
thumbnail.jpeg10-Sep-2024Pt_NO3_2_1S_acet_metalRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2043.79904276; eV
Login required26-Aug-2024azido2_w5_HLT_B3LYP_631_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1435.3209397; Eh
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