1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required11-Sep-2024TS(IIId-IVd)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1235.52374615; Eh
Login required11-Sep-2024TS(IVd-VId)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1235.52367841; Eh
Login required11-Sep-2024TS(IIId-Vd)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1235.52347663; Eh
Login required11-Sep-2024IIIeRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1473.33504109; Eh
Login required11-Sep-2024IVeRodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1473.33209866; Eh
Login required11-Sep-2024TS(IVb-VIb)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1250.82756253; Eh
Login required11-Sep-2024TS(IIIb-Vb)Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-1250.82511902; Eh
thumbnail.jpeg28-Aug-2024SP_c120cn_3cGarcía-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311+G(D,P)-
thumbnail.jpeg28-Aug-2024AFtskcn4attack_scan936_11García-Padilla, EduardoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYP6-31G(D) LANL2DZ GENECP-2770.48429117; Eh
Login required11-Sep-2024SI8Rodríguez Sugranyes, ArnauGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD 6-31G(D,P) GENECP-4899.46069378; Eh
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