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

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The original dataset source can be reviewed here
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.

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/vacuum/ligands scnb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-491.113869344; Eh
thumbnail.jpeg/vacuum/ligands shb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-398.824472150; Eh
thumbnail.jpeg/vacuum/ligands bpinb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-253.952159707; Eh
thumbnail.jpeg/vacuum/ligands cchb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-76.7241292678; Eh
thumbnail.jpeg/vacuum/ligands chch2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-77.9302674723; Eh
thumbnail.jpeg/vacuum/ligands fenilclb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-691.216102400; Eh
thumbnail.jpeg/vacuum/ligands fenilno2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-436.152282091; Eh
thumbnail.jpeg/vacuum/ligands fenilomeb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-346.136719210; Eh
thumbnail.jpeg/vacuum/ligands h2sb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-399.384439428; Eh
thumbnail.jpeg/vacuum/ligands heb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-2.90704894476; Eh
thumbnail.jpeg/vacuum/ligands imidazolb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-226.225341274; Eh
thumbnail.jpeg/vacuum/ligands nh2b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-55.8994082090; Eh
thumbnail.jpeg/vacuum/ligands nme3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-174.485432500; Eh
thumbnail.jpeg/vacuum/ligands ofenob3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-230.030582913; Eh
thumbnail.jpeg/vacuum/ligands omeb3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-115.110614294; Eh
thumbnail.jpeg/vacuum/ligands pch33b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-461.105681038; Eh
thumbnail.jpeg/vacuum/ligands pcl3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-1721.99382889; Eh
thumbnail.jpeg/vacuum/ligands pf3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-640.984115793; Eh
thumbnail.jpeg/vacuum/ligands sih3-b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-291.282732471; Eh
thumbnail.jpeg/vacuum/ligands sime3b3lypBesora, MariaGaussian; 09; EM64L-G09RevD.01RB3LYP6-31+g*-409.249970933; Eh
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