1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-May-2025co_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-113.322728497; Eh
thumbnail.jpeg6-May-2025hco3_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-264.555028125; Eh
thumbnail.jpeg6-May-2025co2_acetonitrileSolé Daura, AlbertGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-188.602213614; Eh
Login required28-Aug-2024SP_ar3m2obn_meoh_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-1847.390683; Eh
Login required28-Aug-2024SP_ar3m2_rad_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(D,P)-1345.9700555; Eh
Login required28-Aug-2024SP_obn_an_m1_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(D,P)-501.4936177; Eh
Login required28-Aug-2024ar3no2cnoac_PMMAGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-1541.45811428; Eh
Login required28-Aug-2024obn_an_m2_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-617.071754360; Eh
Login required28-Aug-2024cnoac_rad_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D)-359.984395548; Eh
Login required28-Aug-2024obn_an_MePropGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D)-385.561434511; Eh
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