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): 1081 to 1100 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fenilno2cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-748.993984028; Eh
9-Nov-2018	/vacuum/complexes fenilno2cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-803.036287478; Eh
9-Nov-2018	/vacuum/complexes fenilno2fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1480.55960380; Eh
9-Nov-2018	/vacuum/complexes fenilno2feco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1013.57403707; Eh
9-Nov-2018	/vacuum/complexes fenilno2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1340.28379949; Eh
9-Nov-2018	/vacuum/complexes fenilno2k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-464.466271016; Eh
9-Nov-2018	/vacuum/complexes fenilno2mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-766.119753284; Eh
9-Nov-2018	/vacuum/complexes fenilno2mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1700.82577190; Eh
9-Nov-2018	/vacuum/complexes fenilno2nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-717.091546628; Eh
9-Nov-2018	/vacuum/complexes fenilno2oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-752.212037852; Eh
9-Nov-2018	/vacuum/complexes fenilno2pdhph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1251.01413091; Eh
9-Nov-2018	/vacuum/complexes fenilno2pdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-907.329615116; Eh
9-Nov-2018	/vacuum/complexes fenilno2ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1054.91096817; Eh
9-Nov-2018	/vacuum/complexes fenilno2rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-928.327915485; Eh
9-Nov-2018	/vacuum/complexes fenilno2rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2126.45580307; Eh
9-Nov-2018	/vacuum/complexes fenilno2tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-652.834818005; Eh
9-Nov-2018	/vacuum/complexes fenilno2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1875.30322168; Eh
9-Nov-2018	/vacuum/complexes fenilno2wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1070.17684203; Eh
9-Nov-2018	/vacuum/complexes fenilno2znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-703.228314167; Eh
9-Nov-2018	/vacuum/complexes fenilno2ZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-2784.66891498; Eh