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): 681 to 700 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes fenilno2zncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2044.13993594; Eh
9-Nov-2018	/vacuum/complexes fenilno2znnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-719.643990525; Eh
9-Nov-2018	/vacuum/complexes fenilno2zrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-828.823038293; Eh
9-Nov-2018	/vacuum/complexes fenilomeagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-719.419274290; Eh
9-Nov-2018	/vacuum/complexes fenilomeaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1862.73216708; Eh
9-Nov-2018	/vacuum/complexes fenilomeaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-574.928202100; Eh
9-Nov-2018	/vacuum/complexes fenilomecrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-815.162509330; Eh
9-Nov-2018	/vacuum/complexes fenilomecuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-583.501392082; Eh
9-Nov-2018	/vacuum/complexes fenilomecucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-636.489743850; Eh
9-Nov-2018	/vacuum/complexes fenilomefecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1850.91547990; Eh
9-Nov-2018	/vacuum/complexes fenilomefecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1850.95686133; Eh
9-Nov-2018	/vacuum/complexes fenilomegacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1729.12888018; Eh
9-Nov-2018	/vacuum/complexes fenilomehgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-522.740635369; Eh
9-Nov-2018	/vacuum/complexes fenilomeincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1268.58922776; Eh
9-Nov-2018	/vacuum/complexes fenilomenipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2440.26004599; Eh
9-Nov-2018	/vacuum/complexes fenilomeniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-860.304897671; Eh
9-Nov-2018	/vacuum/complexes fenilomeptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-808.804318017; Eh
9-Nov-2018	/vacuum/complexes fenilomesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-469.315037433; Eh
9-Nov-2018	/vacuum/complexes fenilomeyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-766.291457210; Eh
9-Nov-2018	/vacuum/complexes fenilomezncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1954.12424651; Eh