1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024nox3_w6_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-1429.4564089; Eh
Login required26-Aug-2024nox_B3LYP_HLT_6311GdpGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-323.556196; Eh
Login required26-Aug-2024nox_HLT_6311Gdp_m062xGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRM062X6-311G(D,P)-323.3930434; Eh
Login required26-Aug-2024partial_anox_out_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2530.57326984; Eh
Login required26-Aug-2024nox_w_HLT_nodispGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-400.0036287; Eh
Login required26-Aug-2024partial_anox_out_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2531.9608913; Eh
Login required26-Aug-2024partial_ACN_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2207.15171533; Eh
Login required26-Aug-2024nox_w_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-399.910515916; Eh
Login required26-Aug-2024partial_ACN_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2208.3480729; Eh
Login required26-Aug-2024geom9_partial_diimine_w4_optGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRBP866-31G(D)-2646.16337393; Eh
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