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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Nov-2020GD3FeOHFe2FeOH_8_21freqBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.41245890; Eh
thumbnail.jpeg20-Nov-2020GD3H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-76.4251353127; Eh
thumbnail.jpeg20-Nov-2020GD3largeFe4H2O_7_20from5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.53686371; Eh
thumbnail.jpeg20-Nov-2020GD3largeFe4OH_8_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7001.06323877; Eh
thumbnail.jpeg20-Nov-2020GD3largeFe4Or_8_19Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.39198949; Eh
Login required21-Dec-2020Gd_0Wang, FeiADF; 2016Geometry optimizationOPBETZP-46.01742778; Eh
Login required21-Dec-2020Gd_1_5Wang, FeiADF; 2016Geometry optimizationOPBETZP-46.58764772; Eh
Login required15-Dec-2020Gd_crystalWang, Feivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--6797.92785858; eV
Login required23-Jun-2021H2Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-1.17853938133; Eh
Login required23-Jun-2021H2_elimination_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.16578890; Eh
thumbnail.jpeg20-Nov-2020H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-76.4251273544; Eh
Login required1-Feb-2017/Ih(7)-C80 Sc3N@Ih(7)-C80H6Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-27.47416130; Eh
Login required1-Feb-2017/Ih-C60 Ca@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34579728; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60FMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.30153198; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60H2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.46342343; Eh
Login required1-Feb-2017/Ih-C60 Sr@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34671925; Eh
thumbnail.jpeg18-Jul-2021Intermediate_666_2a_Moreno Vicente, AntonioADF; 2018Geometry optimizationPBETZP-32.54454497; Eh
thumbnail.jpeg18-Mar-2016IPR_36Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.80487066; Eh
thumbnail.jpeg18-Mar-2016IPR_44Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.79038824; Eh
thumbnail.jpeg18-Mar-2016IPR_86Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.76455501; Eh