1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024geom140_nox2_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1182.0152186; Eh
Login required26-Aug-2024geom140_nox_w10_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-1087.8359003; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Pd/110 C3H6O2_2Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--418.55630692; eV
Login required26-Aug-2024geom48_aa_AGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP866-31G-6868.1175317; Eh
Login required26-Aug-2024geom47_w7_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-535.0269514; Eh
Login required26-Aug-2024geom13_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-687.9120542; Eh
Login required26-Aug-2024geom47_w9_LLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-31G(D)-687.9080369; Eh
thumbnail.jpeg25-Jun-2024/Intermediates/Ag/110 C2H6Morandi, Santiagovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--224.45002183; eV
thumbnail.jpeg18-Jun-2024/Transition_states/Ir/111 2224-1212+1011Morandi, Santiagovasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimizationDFT--
thumbnail.jpeg25-Dec-202318-MECP_Sulf_1Ph_singlet-fw_F_ScanCO-TS-F_ScCO-TS-fw_ScanSO_0e1_Sciortino, GiuseppeGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-2272.01770641; Eh
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