1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024partialdiimine_w4_HLT_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2647.1039843; Eh
Login required26-Aug-2024nox_w2_HLT_B3LYP_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-476.4981271; Eh
Login required26-Aug-2024nox_HLT_m062x_ccpvtzGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062XCC-PVTZ-323.4323251; Eh
Login required26-Aug-2024nox_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-323.5370497; Eh
Login required26-Aug-2024nox_opt_631GdGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-323.478753817; Eh
Login required26-Aug-2024nox_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-323.478753817; Eh
thumbnail.jpeg19-Nov-2024/Ag/111/K_3_H2O/GC_DFT/3_1/i102101b IS_2Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complexGeometry optimizationDFT--258.53739790; eV
thumbnail.jpeg19-Nov-2024/Ag/111/K_3_H2O/GC_DFT/3_1/i112101 0Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complexGeometry optimizationDFT--263.42092371; eV
thumbnail.jpeg19-Nov-2024/Ag/111/K_3_H2O/GC_DFT/3_1/COOH optSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complexGeometry optimizationDFT--262.72241044; eV
thumbnail.jpeg19-Nov-2024/Ag/111/K_3_H2O/GC_DFT/3_1/slab 4_MSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complexGeometry optimizationDFT--236.49378587; eV
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