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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): 201 to 220 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-578.814298203; Eh
9-Nov-2018	/vacuum/complexes fconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-528.090289078; Eh
9-Nov-2018	/vacuum/complexes fcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-412.700238953; Eh
9-Nov-2018	/vacuum/complexes fcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-466.758560159; Eh
9-Nov-2018	/vacuum/complexes fenilalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1855.01420922; Eh
9-Nov-2018	/vacuum/complexes fenilauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-710.612003120; Eh
9-Nov-2018	/vacuum/complexes fenilconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-659.888991793; Eh
9-Nov-2018	/vacuum/complexes fenilcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-544.466120723; Eh
9-Nov-2018	/vacuum/complexes fenilcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-598.533197924; Eh
9-Nov-2018	/vacuum/complexes fenilfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1276.05239404; Eh
9-Nov-2018	/vacuum/complexes fenilfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-809.042812613; Eh
9-Nov-2018	/vacuum/complexes fenilircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1135.76746806; Eh
9-Nov-2018	/vacuum/complexes fenilk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-259.942832779; Eh
9-Nov-2018	/vacuum/complexes fenilmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-561.613604427; Eh
9-Nov-2018	/vacuum/complexes fenilmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1496.31667147; Eh
9-Nov-2018	/vacuum/complexes fenilnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-512.575501422; Eh
9-Nov-2018	/vacuum/complexes feniloso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-547.726453970; Eh
9-Nov-2018	/vacuum/complexes fenilpdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1046.49687746; Eh
9-Nov-2018	/vacuum/complexes fenilpdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-702.791609107; Eh
9-Nov-2018	/vacuum/complexes fenilptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-850.363297591; Eh