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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023Hydroperoxyl_radicalPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.906689120; Eh
thumbnail.jpeg18-May-2023OH_radicalPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-75.7313803648; Eh
thumbnail.jpeg18-May-2023Rad_GPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3709.15941900; Eh
thumbnail.jpeg18-May-2023Singlet_O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.254757762; Eh
thumbnail.jpeg18-May-2023O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.316689250; Eh
thumbnail.jpeg18-May-2023Rad_DPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1891.83168926; Eh
thumbnail.jpeg18-May-2023Radical_Zr-OxylPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-1816.63387858; Eh
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