1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jan-2024int9IDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GENECP-2571.0463129; Eh
thumbnail.jpeg8-Jan-2024int9Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GENECP-2621.7881568; Eh
thumbnail.jpeg8-Jan-2024I2-radicalDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPGENECP-591.7986614; Eh
thumbnail.jpeg8-Jan-2024iodideDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-295.9906771; Eh
thumbnail.jpeg8-Jan-2024I2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPGENECP-591.6314198; Eh
thumbnail.jpeg8-Jan-2024cu2-otf2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GENECP-3564.1124558; Eh
thumbnail.jpeg8-Jan-2024cu2-opiv2Díaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ GENECP-2333.8389798; Eh
thumbnail.jpeg8-Jan-2024pivalic-acidDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GEN-347.1864537; Eh
thumbnail.jpeg8-Jan-2024productDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GEN-935.0167934; Eh
thumbnail.jpeg8-Jan-2024morpholineDíaz-Ruiz, MarinaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPCC-PVTZ GEN-287.9233481; Eh
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