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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2020TBAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-10.29566200; Eh
Login required17-Jul-2020/U2N U2N@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.20689102; Eh
Login required17-Jul-2020/U2C U2C@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.08700361; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-quintetMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.34268583; Eh
thumbnail.jpeg14-May-2019/1-2 CF-U2-singletMoreno Vicente, AntonioADF; 2017Geometry optimizationDFTTZP-43.88568947; Eh
thumbnail.jpeg7-May-2019Three_MIBAzmani, KhalidMopac; 2016; 16.093L 64BITSGeometry optimizationPM6--14278.395478000648; nonsi:hartree
1-Apr-2016Chapter 4 Supporting InformationSaureu, Sergi--------
thumbnail.jpeg16-Feb-2018PCo4_S2prime_optPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d,p); 6-31g-7086.53814518; Eh
thumbnail.jpeg20-Nov-2020GD2Fe4O_7_20Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GENECP-7000.58276659; Eh
thumbnail.jpeg16-Feb-2018PCo4_S2prime_freqPoblet, Josep M.Gaussian; 09; EM64L-G09RevC.01Geometry optimization StructureUB3LYP--7086.53814541; Eh
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