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): 761 to 780 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes nh2aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-284.688759966; Eh
9-Nov-2018	/vacuum/complexes nh2crh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-524.953487740; Eh
9-Nov-2018	/vacuum/complexes nh2cuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-293.271062691; Eh
9-Nov-2018	/vacuum/complexes nh2cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-346.262215428; Eh
9-Nov-2018	/vacuum/complexes nh2fecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1560.68319298; Eh
9-Nov-2018	/vacuum/complexes nh2fecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1560.74166903; Eh
9-Nov-2018	/vacuum/complexes nh2gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.90052867; Eh
9-Nov-2018	/vacuum/complexes nh2hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-232.501563538; Eh
9-Nov-2018	/vacuum/complexes nh2incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-978.361968148; Eh
9-Nov-2018	/vacuum/complexes nh2nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2150.01954231; Eh
9-Nov-2018	/vacuum/complexes nh2niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.077316503; Eh
9-Nov-2018	/vacuum/complexes nh2ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-518.563048990; Eh
9-Nov-2018	/vacuum/complexes nh2snme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-179.088800723; Eh
9-Nov-2018	/vacuum/complexes nh2yh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-476.088793503; Eh
9-Nov-2018	/vacuum/complexes nh2zncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1663.88750267; Eh
9-Nov-2018	/vacuum/complexes nh2znnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-339.442069210; Eh
9-Nov-2018	/vacuum/complexes nh2zrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-448.638992910; Eh
9-Nov-2018	/vacuum/complexes nme3agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-547.572534931; Eh
9-Nov-2018	/vacuum/complexes nme3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1690.93360881; Eh
9-Nov-2018	/vacuum/complexes nme3aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-403.166464061; Eh