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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023HPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80262320; Eh
Login required23-Jun-2021H2Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-1.17853938133; Eh
thumbnail.jpeg11-Nov-2022H2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEGENECP-1.16711042474; Eh
thumbnail.jpeg28-Jan-2023H2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-1.17853930089; 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
thumbnail.jpeg18-May-2023H2OPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-76.4249493911; Eh
thumbnail.jpeg28-Jan-2023H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-76.4197374080; Eh
thumbnail.jpeg18-May-2023H2O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-151.547401610; Eh
thumbnail.jpeg18-May-2023H2O3Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-226.688849420; Eh
thumbnail.jpeg22-Feb-2023H2PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-24.67639148; Eh
thumbnail.jpeg22-Feb-2023H3PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-25.38089820; Eh
thumbnail.jpeg22-Feb-2023H4PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-26.08353246; Eh
thumbnail.jpeg22-Feb-2023HPV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.96123699; Eh
thumbnail.jpeg11-Mar-2024hteoa_cationSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-518.578893551; Eh
thumbnail.jpeg18-May-2023Hydroperoxyl_radicalPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-150.906689120; 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