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Showing results 21 to 40 of 40 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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@C80/U2@C80_O1/U2@C80-1singlet U2@C80-1singletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.71029436; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O1/U2@C80-3triplet U2@C80-3tripletRosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-
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@C80/U2@C80_O1/U2@C80-7septuplet U2@C80-7septupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.73312153; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O1/U2@C80-BS U2@C80-BSRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.72142953; Eh
Login required18-Nov-2022/U2@C80/U2@C80_O2/U2@C80-1singlet U2@C80-1singletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.73312153; 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
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@C80/U2@C80_O2/U2@C80-7septuplet U2@C80-7septupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-32.70151747; Eh
Login required5-Dec-2024U5_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.19719908; Eh
Login required30-Jan-2017/U@C74/U@C74_opt U@C74_1_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-23.93615062; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_5_A_quintetRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.52517243; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_5_A_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.53972430; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_9_B_quintetRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.54172949; Eh
Login required30-Jan-2017/U@C82/U@C82_opt U@C82_9_B_tripletRoser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.54272213; Eh
Login required5-Dec-2024UIND_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE PBE0 == Not Default ==TZP-34.16320889; Eh
Login required5-Dec-2024USUM_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE0 == Not Default ==TZP-34.19553503; Eh
Login required5-Dec-2024UTHJ_UN@C2(13)-C84Rosello, YannickADF; 2019; 306Single pointPBE PBE0 == Not Default ==TZP-34.21114946; Eh
Showing results 21 to 40 of 40 < previous