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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): 821 to 840 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes omecucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-405.449828614; Eh
9-Nov-2018	/vacuum/complexes omefecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1619.88585338; Eh
9-Nov-2018	/vacuum/complexes omefecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1619.93555932; Eh
9-Nov-2018	/vacuum/complexes omegacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1498.08894056; Eh
9-Nov-2018	/vacuum/complexes omehgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-291.679599190; Eh
9-Nov-2018	/vacuum/complexes omeincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1037.54225195; Eh
9-Nov-2018	/vacuum/complexes omenipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2209.20539960; Eh
9-Nov-2018	/vacuum/complexes omeniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-629.267784404; Eh
9-Nov-2018	/vacuum/complexes omeptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-577.747876775; Eh
9-Nov-2018	/vacuum/complexes omesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-238.273759815; Eh
9-Nov-2018	/vacuum/complexes omeyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-535.297921999; Eh
9-Nov-2018	/vacuum/complexes omezncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1723.08081046; Eh
9-Nov-2018	/vacuum/complexes omeznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-398.613185331; Eh
9-Nov-2018	/vacuum/complexes omezrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-507.838738269; Eh
9-Nov-2018	/vacuum/complexes pcl3agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2095.05326637; Eh
9-Nov-2018	/vacuum/complexes pcl3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-3238.41214304; Eh
9-Nov-2018	/vacuum/complexes pcl3aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1950.65735366; Eh
9-Nov-2018	/vacuum/complexes pcl3crh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2190.66383184; Eh
9-Nov-2018	/vacuum/complexes pcl3cuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1959.27450684; Eh
9-Nov-2018	/vacuum/complexes pcl3cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2012.22518734; Eh