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): 41 to 60 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/ligands smeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-438.126994622; Eh
9-Nov-2018	/vacuum/ligands tiofenob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-553.008987243; Eh
9-Nov-2018	/vacuum/ligands xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-15.5392820587; Eh
9-Nov-2018	/vacuum/metal_frag alcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1623.22955670; Eh
9-Nov-2018	/vacuum/metal_frag auph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-478.672096396; Eh
9-Nov-2018	/vacuum/metal_frag cro3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-312.643686687; Eh
9-Nov-2018	/vacuum/metal_frag cunh33b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-366.471193091; Eh
9-Nov-2018	/vacuum/metal_frag ircoph32b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-903.837591992; Eh
9-Nov-2018	/vacuum/metal_frag kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-28.1499548899; Eh
9-Nov-2018	/vacuum/metal_frag mno3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-329.506409368; Eh
9-Nov-2018	/vacuum/metal_frag mosh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1264.33967228; Eh
9-Nov-2018	/vacuum/metal_frag nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.710155036; Eh
9-Nov-2018	/vacuum/metal_frag oso3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.280225272; Eh
9-Nov-2018	/vacuum/metal_frag PdPH3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-471.084751307; Eh
9-Nov-2018	/vacuum/metal_frag ptf5b3lypIV	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-618.678667707; Eh
9-Nov-2018	/vacuum/metal_frag rhh2o5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-491.481478846; Eh
9-Nov-2018	/vacuum/metal_frag rush4b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1690.16357893; Eh
9-Nov-2018	/vacuum/metal_frag ticl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.78539737; Eh
9-Nov-2018	/vacuum/metal_frag wco5b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-633.881076534; Eh
9-Nov-2018	/vacuum/metal_frag znch3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-266.752838209; Eh