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): 801 to 820 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes ofenocuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-467.303129124; Eh
9-Nov-2018	/vacuum/complexes ofenocucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-520.257653105; Eh
9-Nov-2018	/vacuum/complexes ofenofecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1734.84424786; Eh
9-Nov-2018	/vacuum/complexes ofenofecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1734.71041974; Eh
9-Nov-2018	/vacuum/complexes ofenogacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1612.86775796; Eh
9-Nov-2018	/vacuum/complexes ofenohgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-406.506516426; Eh
9-Nov-2018	/vacuum/complexes ofenoincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1152.15548788; Eh
9-Nov-2018	/vacuum/complexes ofenonipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2324.03062221; Eh
9-Nov-2018	/vacuum/complexes ofenoniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-744.117703367; Eh
9-Nov-2018	/vacuum/complexes ofenoptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-692.595273491; Eh
9-Nov-2018	/vacuum/complexes ofenosnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-352.928997494; Eh
9-Nov-2018	/vacuum/complexes ofenoyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.685650761; Eh
9-Nov-2018	/vacuum/complexes ofenozncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1838.04678960; Eh
9-Nov-2018	/vacuum/complexes ofenoznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-513.082288312; Eh
9-Nov-2018	/vacuum/complexes ofenozrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-622.479526712; Eh
9-Nov-2018	/vacuum/complexes omeagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-488.371858144; Eh
9-Nov-2018	/vacuum/complexes omeaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1631.65556941; Eh
9-Nov-2018	/vacuum/complexes omeaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-343.869603903; Eh
9-Nov-2018	/vacuum/complexes omecrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-584.130584384; Eh
9-Nov-2018	/vacuum/complexes omecuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-352.461854473; Eh