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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): 1581 to 1600 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fenilptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-694.276214535; Eh
9-Nov-2018	/vacuum/complexes fenilsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-354.785194273; Eh
9-Nov-2018	/vacuum/complexes fenilyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-651.754292758; Eh
9-Nov-2018	/vacuum/complexes fenilzncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1839.59520362; Eh
9-Nov-2018	/vacuum/complexes fenilznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-515.145973277; Eh
9-Nov-2018	/vacuum/complexes fenilzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-624.308388119; Eh
9-Nov-2018	/vacuum/complexes ffecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1604.63207809; Eh
9-Nov-2018	/vacuum/complexes ffecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1604.67365809; Eh
9-Nov-2018	/vacuum/complexes fgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1482.83286708; Eh
9-Nov-2018	/vacuum/complexes fhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-276.417194888; Eh
9-Nov-2018	/vacuum/complexes fincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1022.27810866; Eh
9-Nov-2018	/vacuum/complexes fnipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2193.94553497; Eh
9-Nov-2018	/vacuum/complexes fniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-614.015387054; Eh
9-Nov-2018	/vacuum/complexes fptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-562.491013128; Eh
9-Nov-2018	/vacuum/complexes fsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-223.017435478; Eh
9-Nov-2018	/vacuum/complexes fyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-520.022200987; Eh
9-Nov-2018	/vacuum/complexes fzncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1707.82621943; Eh
9-Nov-2018	/vacuum/complexes fznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-383.333599539; Eh
9-Nov-2018	/vacuum/complexes fzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-492.580443984; Eh
9-Nov-2018	/vacuum/complexes h2agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-374.207454219; Eh