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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Nov-2016s4-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---768.81659083; eV
Login required15-Nov-2016s4-k-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.19422457; eV
Login required27-Feb-2017S4-K-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---769.20222281; eV
Login required15-Nov-2016S4-k-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.85138437; eV
Login required27-Feb-2017S4-K-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.91923317; eV
Login required15-Nov-2016s4-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.64886198; eV
Login required27-Feb-2017S4-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.71734830; eV
thumbnail.jpeg21-Jul-2016Sc2@C2(44)-C90Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.15063412; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(15)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.48499152; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@C2v(9)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.49239308; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(32)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14522639; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_1Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.12107555; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_2Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.13411640; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@D2(35)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14721399; Eh
thumbnail.jpeg1-Mar-2016Sc2O@Td(2)-C76_optimizationAbella, LauraADF; 2012; 01Geometry optimizationDFTTZP; TZ2P-25.00749065; Eh
Login required8-May-2018/Sc3N@C80 Sc3N@C80_2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-62.44533274; Eh
Login required17-Jul-2018ScGd@C84Abella, LauraADF; 2013; 01Single point MinimumDFTTZP; TZ2P-
Login required17-Jul-2018ScGd@C84_ipr_21Abella, LauraADF; 2013; 01Single point MinimumDFTTZP; TZ2P-
Login required17-Jul-2018ScGd@C84_ipr_23Abella, LauraADF; 2013; 01Single point MinimumDFTTZP; TZ2P-
Login required31-May-2018ScGdC2@C1(34647)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.51750024; Eh