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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): 181 to 200 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes cocunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-479.814984378; Eh
9-Nov-2018	/vacuum/complexes cofecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1157.41040586; Eh
9-Nov-2018	/vacuum/complexes cofeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-690.658750255; Eh
9-Nov-2018	/vacuum/complexes coircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1017.22792418; Eh
9-Nov-2018	/vacuum/complexes cok	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-141.475466407; Eh
9-Nov-2018	/vacuum/complexes comno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-442.911750109; Eh
9-Nov-2018	/vacuum/complexes comosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1377.72376446; Eh
9-Nov-2018	/vacuum/complexes conbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-394.036769560; Eh
9-Nov-2018	/vacuum/complexes cooso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-428.729321686; Eh
9-Nov-2018	/vacuum/complexes copdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-927.972049979; Eh
9-Nov-2018	/vacuum/complexes copdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-584.459653992; Eh
9-Nov-2018	/vacuum/complexes coptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-732.060496547; Eh
9-Nov-2018	/vacuum/complexes corhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-604.894635840; Eh
9-Nov-2018	/vacuum/complexes corush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1803.52936395; Eh
9-Nov-2018	/vacuum/complexes cotame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-329.714396763; Eh
9-Nov-2018	/vacuum/complexes coticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1552.15355662; Eh
9-Nov-2018	/vacuum/complexes cowco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-747.265918289; Eh
9-Nov-2018	/vacuum/complexes coznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-380.105169627; Eh
9-Nov-2018	/vacuum/complexes coZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2461.84261730; Eh
9-Nov-2018	/vacuum/complexes falcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1723.27562922; Eh