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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_IS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_3/B3LYP_STAR Fe(phen)3_LS_OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
Login required21-Jul-2020/U2N_complex/U2N_neutral U2N_neutralRosello, YannickADF; 2019; 302Geometry optimizationPBE0 == Not Default ==TZP-50.32921776; Eh
Login required21-Jul-2020/U2N_complex/U2N_cation U2N_cationRosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-50.11521345; Eh
Login required21-Jul-2020/U2N_complex/U2N_anion U2N_anionRosello, YannickADF; 2017Geometry optimizationPBE0 == Not Default ==TZP-50.35258961; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@Cs(hept)-C88_orientation_1Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.12107555; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_neutralRoser, MoralesADF; 2017Geometry optimizationDFTTZP-26.41488913; Eh
thumbnail.jpeg21-Jul-2016Sc2C2@D2(35)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14721399; Eh
thumbnail.jpeg21-Jul-2016Sc2@C2(44)-C90Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.15063412; Eh
thumbnail.jpeg23-Apr-2018/ADF17_calculations/electrochemistry Siii_red2Roser, MoralesADF; 2017Geometry optimizationDFTTZP-26.67730035; Eh
Results 41-50 of 205 (Search time: 0.001 seconds).