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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): 1281 to 1300 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes ometicl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1554.33053131; Eh
9-Nov-2018	/vacuum/complexes omewco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-749.128024273; Eh
9-Nov-2018	/vacuum/complexes omeznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-382.207119283; Eh
9-Nov-2018	/vacuum/complexes omeZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2463.64879957; Eh
9-Nov-2018	/vacuum/complexes pcl3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-3345.24193619; Eh
9-Nov-2018	/vacuum/complexes pcl3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2200.73484977; Eh
9-Nov-2018	/vacuum/complexes pcl3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2149.71343544; Eh
9-Nov-2018	/vacuum/complexes pcl3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2034.69737182; Eh
9-Nov-2018	/vacuum/complexes pcl3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2088.51369627; Eh
9-Nov-2018	/vacuum/complexes pcl3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-2766.10329349; Eh
9-Nov-2018	/vacuum/complexes pcl3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2299.32600646; Eh
9-Nov-2018	/vacuum/complexes pcl3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2625.89914080; Eh
9-Nov-2018	/vacuum/complexes pcl3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-1750.15031945; Eh
9-Nov-2018	/vacuum/complexes pcl3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2051.63296387; Eh
9-Nov-2018	/vacuum/complexes pcl3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2986.40150349; Eh
9-Nov-2018	/vacuum/complexes pcl3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2002.71677592; Eh
9-Nov-2018	/vacuum/complexes pcl3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2037.52567426; Eh
9-Nov-2018	/vacuum/complexes pcl3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2536.65080911; Eh
9-Nov-2018	/vacuum/complexes pcl3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2193.13250564; Eh
9-Nov-2018	/vacuum/complexes pcl3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2340.73580107; Eh