Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-May-2018ScGdO@C2v(39705)-C82_Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.30271180; Eh
Login required31-May-2018ScGdO@Cs(6)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.34102115; Eh
Login required31-May-2018ScGdC2@Cs(6)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.55416604; Eh
Login required31-May-2018ScGdC2@C1(39631)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.52842690; Eh
Login required31-May-2018ScGdO@C3v(8)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.34336247; Eh
Login required31-May-2018ScGdC2@C2v(9)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.55479204; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_HS_B3LYP_starSaureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2724.821617990; Eh
thumbnail.jpeg5-Apr-2016/Chapter_5/PBE0_OPT (SCH3)Fe(IV)O(Porph)_LS_PBE0Saureu, SergiTURBOMOLE; 6.6Geometry optimizationU-DFTdef2-TZVP-2764.113887687; Eh
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(qsal)2_LS_B3LYP_starSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP; def2-TZVP/J-
thumbnail.jpeg5-Apr-2016/Chapter_4/B3LYP_STAR_OPT Fe(sal2trien)_HS_OPT_B3LYP_STARSaureu, SergiOrca; 3.0.1; RELEASEGeometry optimizationDFTdef2-TZVP-
Results 81-90 of 205 (Search time: 0.001 seconds).