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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): 1481 to 1500 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes brsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-136.561496753; Eh
9-Nov-2018	/vacuum/complexes bryh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-433.547051761; Eh
9-Nov-2018	/vacuum/complexes brzncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1621.40048904; Eh
9-Nov-2018	/vacuum/complexes brznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-296.902100025; Eh
9-Nov-2018	/vacuum/complexes brzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-406.109122562; Eh
9-Nov-2018	/vacuum/complexes ch3-agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-413.143708114; Eh
9-Nov-2018	/vacuum/complexes ch3-aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1556.45988512; Eh
9-Nov-2018	/vacuum/complexes ch3-aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-268.645851630; Eh
9-Nov-2018	/vacuum/complexes ch3-crh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-508.871215339; Eh
9-Nov-2018	/vacuum/complexes ch3-cuch3_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-277.215220357; Eh
9-Nov-2018	/vacuum/complexes ch3-cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-330.207680450; Eh
9-Nov-2018	/vacuum/complexes ch3-fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1544.62469506; Eh
9-Nov-2018	/vacuum/complexes ch3-fecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1544.68118005; Eh
9-Nov-2018	/vacuum/complexes ch3-gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1422.85310369; Eh
9-Nov-2018	/vacuum/complexes ch3-hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-216.465568786; Eh
9-Nov-2018	/vacuum/complexes ch3-incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-962.311434155; Eh
9-Nov-2018	/vacuum/complexes ch3-nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2133.97716676; Eh
9-Nov-2018	/vacuum/complexes ch3-niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-554.017757379; Eh
9-Nov-2018	/vacuum/complexes ch3-ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-502.515141930; Eh
9-Nov-2018	/vacuum/complexes ch3-snme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-163.042761909; Eh