1. Universitat Rovira i Virgili

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Nov-2022/U2@C60/U2@C60_O2/U2@C60-1singlet U2@C60-1singletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.64089585; Eh
Login required18-Nov-2022/U2@C78/U2@C78_O1 U2@C78_O1Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-31.92530994; Eh
Login required18-Nov-2022/U2@C78/U2@C78_O2 U2@C78_O2Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-31.90477133; Eh
Login required18-Nov-2022/U2@C104 U2@C104Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-42.37214825; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O1/U2@C80-5quintuplet U2@C80-5quintupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.71715985; Eh
Login required18-Nov-2022/U2@C60/U2@C60_O2/U2@C60-3triplet U2@C60-3tripletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.63924869; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O2/U2@C80-5quintuplet U2@C80-5quintupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.70997676; Eh
Login required18-Nov-2022/U2@C60/U2@C60_O1/U2@C60-3triplet U2@C60-3tripletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.61759634; Eh
Login required18-Nov-2022/U2@C60/U2@C60_O1/U2@C60-1singlet U2@C60-1singletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.62707779; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O2/U2@C80-3triplet U2@C80-3tripletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.72131050; Eh
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