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): 321 to 340 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes iircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-915.586367437; Eh
9-Nov-2018	/vacuum/complexes ik	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-39.8237078816; Eh
9-Nov-2018	/vacuum/complexes imosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1276.12608820; Eh
9-Nov-2018	/vacuum/complexes inbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-292.402010141; Eh
9-Nov-2018	/vacuum/complexes ioso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-327.466124626; Eh
9-Nov-2018	/vacuum/complexes ipdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-826.330628526; Eh
9-Nov-2018	/vacuum/complexes ipdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-482.652251737; Eh
9-Nov-2018	/vacuum/complexes iptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-630.154084902; Eh
9-Nov-2018	/vacuum/complexes irhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-503.599982167; Eh
9-Nov-2018	/vacuum/complexes irush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1701.75138900; Eh
9-Nov-2018	/vacuum/complexes itame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-228.144689949; Eh
9-Nov-2018	/vacuum/complexes iticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1450.60481644; Eh
9-Nov-2018	/vacuum/complexes iwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.483688004; Eh
9-Nov-2018	/vacuum/complexes iznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-278.541919426; Eh
9-Nov-2018	/vacuum/complexes iZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2359.96187622; Eh
9-Nov-2018	/vacuum/complexes nchalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1716.69320947; Eh
9-Nov-2018	/vacuum/complexes nchauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-572.170182931; Eh
9-Nov-2018	/vacuum/complexes nchconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-521.159817368; Eh
9-Nov-2018	/vacuum/complexes nchcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-406.135935207; Eh
9-Nov-2018	/vacuum/complexes nchcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-459.964873029; Eh