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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2020TMAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-3.07820177; Eh
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
Login required13-Dec-2018V18_18-0_OPTNotario, AlmudenaADF; 2016Geometry optimizationDFTTZP-19.79511607; Eh
Login required13-Dec-2018V18_16-2_OPTNotario, AlmudenaADF; 2016Geometry optimizationDFTTZP-
Login required17-Jul-2020/U2O U2O_@Ih(7)-C80Rosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-33.20251251; Eh
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