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

CC-BY-4.0

The original dataset source can be reviewed here

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.

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/vacuum/ligands brb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYPsdd-13.4719946959; Eh
thumbnail.jpeg/vacuum/ligands ch3-b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-39.8407462168; Eh
thumbnail.jpeg/vacuum/ligands clb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-460.271463404; Eh
thumbnail.jpeg/vacuum/ligands cnb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-92.8629087021; Eh
thumbnail.jpeg/vacuum/ligands cob3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-113.315226395; Eh
thumbnail.jpeg/vacuum/ligands fb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-99.8588397317; Eh
thumbnail.jpeg/vacuum/ligands fenilb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-231.608399085; Eh
thumbnail.jpeg/vacuum/ligands h2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-1.17548241164; Eh
thumbnail.jpeg/vacuum/ligands h2ob3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-76.4212295048; Eh
thumbnail.jpeg/vacuum/ligands hb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-0.461816662560; Eh
thumbnail.jpeg/vacuum/ligands ib3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYPsdd-11.5189096285; Eh
thumbnail.jpeg/vacuum/ligands nchb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-93.4263281868; Eh
thumbnail.jpeg/vacuum/ligands ncsb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+g*-491.113869344; Eh
thumbnail.jpeg/vacuum/ligands nh3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-56.5559866641; Eh
thumbnail.jpeg/vacuum/ligands nhcb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-226.182487948; Eh
thumbnail.jpeg/vacuum/ligands ob3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-74.8599698133; Eh
thumbnail.jpeg/vacuum/ligands ohb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-75.7953702017; Eh
thumbnail.jpeg/vacuum/ligands ph3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-343.139808378; Eh
thumbnail.jpeg/vacuum/ligands piridinab3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-248.295400700; Eh
thumbnail.jpeg/vacuum/ligands sb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01Single point TSRB3LYP6-31+g*-398.036043169; Eh
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