ioChem-BD Browse - Institute of Chemical Research of Catalonia: Searching for Hidden Descriptors in the Metal−Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

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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): 1161 to 1180 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes hepdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-817.523485131; Eh
9-Nov-2018	/vacuum/complexes hepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-473.995528314; Eh
9-Nov-2018	/vacuum/complexes heptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-621.588293642; Eh
9-Nov-2018	/vacuum/complexes herhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-494.401060892; Eh
9-Nov-2018	/vacuum/complexes herush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1693.07921696; Eh
9-Nov-2018	/vacuum/complexes hetame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-219.264385720; Eh
9-Nov-2018	/vacuum/complexes heticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1441.69923747; Eh
9-Nov-2018	/vacuum/complexes hewco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-636.794654452; Eh
9-Nov-2018	/vacuum/complexes heznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-269.662518643; Eh
9-Nov-2018	/vacuum/complexes heZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2351.42364356; Eh
9-Nov-2018	/vacuum/complexes imidazolalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1849.52878386; Eh
9-Nov-2018	/vacuum/complexes imidazolauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-705.006712677; Eh
9-Nov-2018	/vacuum/complexes imidazolconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-654.020296032; Eh
9-Nov-2018	/vacuum/complexes imidazolcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-538.971896077; Eh
9-Nov-2018	/vacuum/complexes imidazolcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-592.811521976; Eh
9-Nov-2018	/vacuum/complexes imidazolfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1270.41213463; Eh
9-Nov-2018	/vacuum/complexes imidazolfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-803.563980641; Eh
9-Nov-2018	/vacuum/complexes imidazolircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1130.16485817; Eh
9-Nov-2018	/vacuum/complexes imidazolk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-254.418757328; Eh
9-Nov-2018	/vacuum/complexes imidazolmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-555.929562545; Eh