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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-8Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.95123433; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_LS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_HS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(pap)2_IS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
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-
thumbnail.jpeg23-Apr-2018/ADF17_calculations/Opt Sii_freqsRoser, MoralesADF; 2017Single point TSDFTTZP-
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-1Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.99862821; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-2Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.96145090; Eh
Login required21-Dec-2018/Th@C86_ipr11_Th_sites th-c86-ipr11-6Roser, MoralesADF; 2017Geometry optimization MinimumDFTTZP-27.93636311; Eh
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