ioChem-BD Browse module - collection page

Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results Collection home page

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-105

This dataset derived results are published in:

Manuscript title: Searching for hidden descriptors in the metal-ligand bond through statistical analysis of DFT results

Journal: Inorg. Chem.

Browse
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 3636
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Nov-2018/vacuum/complexes clmosh3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1724.90771495; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clnbnh24Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-741.186030941; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes closo3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-776.221886621; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clpdhph32Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1275.09793385; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clpdph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-931.413784237; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clptf5singleteBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1078.91702575; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clrhh2o5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-952.364969167; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clrush4Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-2150.52078470; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cltame4piramBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-676.933190130; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clticl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-1899.39357092; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clwco5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-1094.24919877; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clznch3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-727.317632158; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes clZrCl5Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-2808.73833170; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cnalcl3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-1716.22412979; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cnauph3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-571.815778755; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cnconh35Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-521.048977196; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cncro3Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*; sdd-405.671466415; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cncunh33Besora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-31+g*; sdd-459.719812279; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cnfecl2sextupBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSUB3LYP6-31+g*; sdd-1137.23154664; Eh
thumbnail.jpeg9-Nov-2018/vacuum/complexes cnfeco4axialBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*; sdd-670.262867230; Eh
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 3636
Share Facebook Twitter Email
RSS Feed RSS Feed RSS Feed