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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): 1321 to 1340 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes pf3pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1455.63203590; Eh
9-Nov-2018	/vacuum/complexes pf3pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1112.12278282; Eh
9-Nov-2018	/vacuum/complexes pf3ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1259.72350369; Eh
9-Nov-2018	/vacuum/complexes pf3rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1132.57126044; Eh
9-Nov-2018	/vacuum/complexes pf3rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2331.19348337; Eh
9-Nov-2018	/vacuum/complexes pf3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-857.368236423; Eh
9-Nov-2018	/vacuum/complexes pf3ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2079.81347234; Eh
9-Nov-2018	/vacuum/complexes pf3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1274.92354328; Eh
9-Nov-2018	/vacuum/complexes pf3znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-907.766142386; Eh
9-Nov-2018	/vacuum/complexes pf3ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2989.51180981; Eh
9-Nov-2018	/vacuum/complexes pme3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2084.39652215; Eh
9-Nov-2018	/vacuum/complexes pme3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-939.901984828; Eh
9-Nov-2018	/vacuum/complexes pme3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.894814901; Eh
9-Nov-2018	/vacuum/complexes pme3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-773.858386903; Eh
9-Nov-2018	/vacuum/complexes pme3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-827.684601535; Eh
9-Nov-2018	/vacuum/complexes pme3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1505.28184039; Eh
9-Nov-2018	/vacuum/complexes pme3feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1038.46615015; Eh
9-Nov-2018	/vacuum/complexes pme3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1365.04962586; Eh
9-Nov-2018	/vacuum/complexes pme3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-489.285143160; Eh
9-Nov-2018	/vacuum/complexes pme3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-790.837036825; Eh