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): 1601 to 1620 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes h2aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1517.54893064; Eh
9-Nov-2018	/vacuum/complexes h2aucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-229.805830434; Eh
9-Nov-2018	/vacuum/complexes h2crh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-469.813996543; Eh
9-Nov-2018	/vacuum/complexes h2cuch3_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-238.434963919; Eh
9-Nov-2018	/vacuum/complexes h2cucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-291.384261531; Eh
9-Nov-2018	/vacuum/complexes h2fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1505.98288220; Eh
9-Nov-2018	/vacuum/complexes h2fecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1505.82685182; Eh
9-Nov-2018	/vacuum/complexes h2gacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1383.98702657; Eh
9-Nov-2018	/vacuum/complexes h2hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-177.641897457; Eh
9-Nov-2018	/vacuum/complexes h2incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-923.238410222; Eh
9-Nov-2018	/vacuum/complexes h2nipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2095.16802369; Eh
9-Nov-2018	/vacuum/complexes h2niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-515.260040389; Eh
9-Nov-2018	/vacuum/complexes h2oagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-449.483832845; Eh
9-Nov-2018	/vacuum/complexes h2oaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1592.83340716; Eh
9-Nov-2018	/vacuum/complexes h2oaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-305.072632687; Eh
9-Nov-2018	/vacuum/complexes h2ocrh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-545.090252613; Eh
9-Nov-2018	/vacuum/complexes h2ocuch3_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-313.702847605; Eh
9-Nov-2018	/vacuum/complexes h2ocucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-366.657963855; Eh
9-Nov-2018	/vacuum/complexes h2ofecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1581.24457480; Eh
9-Nov-2018	/vacuum/complexes h2ofecl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1581.10938585; Eh