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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg28-Jan-2023O2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P)-150.320040194; Eh
thumbnail.jpeg6-Nov-2023/Test_stability_Fe2Co2-WK Fe2Co2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7321.94778083; Eh
thumbnail.jpeg6-Nov-2023/Co3W-WK C_Co3W(H)-OH2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7288.33463434; Eh
thumbnail.jpeg6-Nov-2023/Co3W-WK AtoD_Co3W-OHBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7287.68450635; Eh
thumbnail.jpeg6-Nov-2023/Co2Fe2-WK J_Co2Fe2-OH2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7321.64939622; Eh
thumbnail.jpeg6-Nov-2023/Co2Fe2-WK K_Co2Fe2-OHBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7320.97065774; Eh
thumbnail.jpeg6-Nov-2023/Co3W-WK D_Co3W-OH2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7287.50341355; Eh
Results 151-160 of 183 (Search time: 0.0 seconds).