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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): 501 to 520 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes piridinacunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-614.873752859; Eh
9-Nov-2018	/vacuum/complexes piridinafecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1292.47297125; Eh
9-Nov-2018	/vacuum/complexes piridinafeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-825.630532640; Eh
9-Nov-2018	/vacuum/complexes piridinaircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1152.22905058; Eh
9-Nov-2018	/vacuum/complexes piridinak	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-276.482122929; Eh
9-Nov-2018	/vacuum/complexes piridinamno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-577.992593158; Eh
9-Nov-2018	/vacuum/complexes piridinamosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1512.74889739; Eh
9-Nov-2018	/vacuum/complexes piridinanbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-529.058171939; Eh
9-Nov-2018	/vacuum/complexes piridinaoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-563.901451737; Eh
9-Nov-2018	/vacuum/complexes piridinapdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1062.97692475; Eh
9-Nov-2018	/vacuum/complexes piridinapdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-719.421133961; Eh
9-Nov-2018	/vacuum/complexes piridinaptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-867.055451899; Eh
9-Nov-2018	/vacuum/complexes piridinarhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-739.990727777; Eh
9-Nov-2018	/vacuum/complexes piridinarush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1938.51276222; Eh
9-Nov-2018	/vacuum/complexes piridinatame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-464.765707682; Eh
9-Nov-2018	/vacuum/complexes piridinaticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1687.21797326; Eh
9-Nov-2018	/vacuum/complexes piridinawco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-882.237503330; Eh
9-Nov-2018	/vacuum/complexes piridinaznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-515.157500371; Eh
9-Nov-2018	/vacuum/complexes piridinaZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2596.84169688; Eh
9-Nov-2018	/vacuum/complexes salcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2021.50717865; Eh