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): 1441 to 1460 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes tiofenowco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1186.92957802; Eh
9-Nov-2018	/vacuum/complexes tiofenoznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-819.830020683; Eh
9-Nov-2018	/vacuum/complexes tiofenoZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2901.53286494; Eh
9-Nov-2018	/vacuum/complexes xealcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1638.77303133; Eh
9-Nov-2018	/vacuum/complexes xeauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-494.244064051; Eh
9-Nov-2018	/vacuum/complexes xeconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-443.209698330; Eh
9-Nov-2018	/vacuum/complexes xecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-328.207957858; Eh
9-Nov-2018	/vacuum/complexes xecunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-382.032383670; Eh
9-Nov-2018	/vacuum/complexes xefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1059.62485221; Eh
9-Nov-2018	/vacuum/complexes xefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-592.825906426; Eh
9-Nov-2018	/vacuum/complexes xeircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-919.401966270; Eh
9-Nov-2018	/vacuum/complexes xek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-43.6981951823; Eh
9-Nov-2018	/vacuum/complexes xemno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-345.117081042; Eh
9-Nov-2018	/vacuum/complexes xemosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1279.90459926; Eh
9-Nov-2018	/vacuum/complexes xenbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-296.256242747; Eh
9-Nov-2018	/vacuum/complexes xeoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-330.966895906; Eh
9-Nov-2018	/vacuum/complexes xepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-830.168692263; Eh
9-Nov-2018	/vacuum/complexes xepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-486.636847954; Eh
9-Nov-2018	/vacuum/complexes xeptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-634.228205442; Eh
9-Nov-2018	/vacuum/complexes xerhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-507.096387772; Eh