ioChem-BD Browse - Institute of Chemical Research of Catalonia: Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

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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.

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Collection's Items (Sorted by Submit Date in Descending order): 721 to 740 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes heagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-375.926078502; Eh
9-Nov-2018	/vacuum/complexes heaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1519.27433886; Eh
9-Nov-2018	/vacuum/complexes heaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-231.517342266; Eh
9-Nov-2018	/vacuum/complexes hecrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-471.515650046; Eh
9-Nov-2018	/vacuum/complexes hecuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-240.158261904; Eh
9-Nov-2018	/vacuum/complexes hecucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-293.099913289; Eh
9-Nov-2018	/vacuum/complexes hefecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1507.71533987; Eh
9-Nov-2018	/vacuum/complexes hefecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1507.55404544; Eh
9-Nov-2018	/vacuum/complexes hegacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1385.71769016; Eh
9-Nov-2018	/vacuum/complexes hehgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-179.372513899; Eh
9-Nov-2018	/vacuum/complexes heincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-924.965883654; Eh
9-Nov-2018	/vacuum/complexes henipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2096.88832096; Eh
9-Nov-2018	/vacuum/complexes heniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-516.969888954; Eh
9-Nov-2018	/vacuum/complexes heptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-465.447263985; Eh
9-Nov-2018	/vacuum/complexes hesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-125.767766875; Eh
9-Nov-2018	/vacuum/complexes heyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-422.476162279; Eh
9-Nov-2018	/vacuum/complexes hezncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1610.91354926; Eh
9-Nov-2018	/vacuum/complexes heznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-285.825547990; Eh
9-Nov-2018	/vacuum/complexes hezrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-395.301253939; Eh
9-Nov-2018	/vacuum/complexes imidazolagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-599.322615562; Eh