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): 1701 to 1720 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes ncsfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1995.86008973; Eh
9-Nov-2018	/vacuum/complexes ncsfecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1995.87031257; Eh
9-Nov-2018	/vacuum/complexes ncsgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1874.02638304; Eh
9-Nov-2018	/vacuum/complexes ncshgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-667.629217302; Eh
9-Nov-2018	/vacuum/complexes ncsincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1413.46436175; Eh
9-Nov-2018	/vacuum/complexes ncsnipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2585.17180264; Eh
9-Nov-2018	/vacuum/complexes ncsniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1005.24750958; Eh
9-Nov-2018	/vacuum/complexes ncsptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-953.725591645; Eh
9-Nov-2018	/vacuum/complexes ncssnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-614.202557254; Eh
9-Nov-2018	/vacuum/complexes ncsyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-911.197748101; Eh
9-Nov-2018	/vacuum/complexes ncszncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2099.05881900; Eh
9-Nov-2018	/vacuum/complexes ncsznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-774.531741931; Eh
9-Nov-2018	/vacuum/complexes ncszrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-883.756963697; Eh
9-Nov-2018	/vacuum/complexes nh3agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-429.641543738; Eh
9-Nov-2018	/vacuum/complexes nh3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1573.00011116; Eh
9-Nov-2018	/vacuum/complexes nh3aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-285.234459473; Eh
9-Nov-2018	/vacuum/complexes nh3crh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-525.240248159; Eh
9-Nov-2018	/vacuum/complexes nh3cuch3_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-293.855212432; Eh
9-Nov-2018	/vacuum/complexes nh3cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-346.815332707; Eh
9-Nov-2018	/vacuum/complexes nh3fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1561.38461117; Eh