1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Aug-2024partial_nox_out_dry_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2397.81949124; Eh
Login required26-Aug-2024partial_wnox_out_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2474.23959909; Eh
Login required26-Aug-2024partial_wACN_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2283.56783242; Eh
Login required26-Aug-2024partial_w2_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2227.24965068; Eh
Login required26-Aug-2024partial_wACN_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2284.820928; Eh
Login required26-Aug-2024partial_w_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2150.82414153; Eh
Login required26-Aug-2024partial_w2_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2228.4810785; Eh
Login required26-Aug-2024partial_w_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRBP86CC-PVTZ-2151.9991997; Eh
Login required26-Aug-2024partial_optGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G-2074.39357207; Eh
Login required26-Aug-2024geom1_nox_w6_HLTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureRB3LYP6-311G(D,P)-782.4034077; Eh
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