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Showing results 1248 to 1267 of 1385 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Nov-2022/U2@48(196) U2@48(196)Rosello, YannickADF; 2017Geometry optimizationPBETZP-16.01552011; Eh
Login required18-Nov-2022/U2@C104 U2@C104Rosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-42.37214825; Eh
Login required18-Nov-2022/U2@C44(75) U2@C44(75)Rosello, YannickADF; 2017Geometry optimizationPBETZP-14.70420212; Eh
Login required18-Nov-2022/U2@C46(103) U2@C46(103)Rosello, YannickADF; 2017Geometry optimizationPBETZP-15.36882621; Eh
Login required18-Nov-2022/U2@C50/U2@C50(260) U2@C50(260)Rosello, YannickADF; 2017Geometry optimizationPBETZP-16.72473895; Eh
Login required18-Nov-2022/U2@C50/U2@C50(262) U2@C50(262)Rosello, YannickADF; 2017Geometry optimizationPBETZP-16.72914208; Eh
Login required18-Nov-2022/U2@C50/U2@C50(263) U2@C50(263)Rosello, YannickADF; 2017Geometry optimizationPBETZP-16.71198125; 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@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@C60-5quintuplet U2@C60-5quintupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.63293598; Eh
Login required18-Nov-2022/U2@C60/U2@C60_O1/U2@C60-7septuplet U2@C60-7septupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.60213312; Eh
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@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@C60/U2@C60_O2/U2@C60-5quintuplet U2@C60-5quintupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.62464839; Eh
Login required18-Nov-2022/U2@C60/U2@C60_O2/U2@C60-7septuplet U2@C60-7septupletRosello, YannickADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZP-24.61340057; 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@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