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): 941 to 960 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes smeniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-952.268793569; Eh
9-Nov-2018	/vacuum/complexes smeptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-900.757696399; Eh
9-Nov-2018	/vacuum/complexes smesnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-561.258493074; Eh
9-Nov-2018	/vacuum/complexes smeyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-858.243990493; Eh
9-Nov-2018	/vacuum/complexes smezncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2046.08051589; Eh
9-Nov-2018	/vacuum/complexes smeznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-721.614404971; Eh
9-Nov-2018	/vacuum/complexes smezrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-830.797669114; Eh
9-Nov-2018	/vacuum/complexes tiofenoagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-926.073264997; Eh
9-Nov-2018	/vacuum/complexes tiofenoaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2069.42319425; Eh
9-Nov-2018	/vacuum/complexes tiofenoaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-781.663329694; Eh
9-Nov-2018	/vacuum/complexes tiofenocrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1021.68186270; Eh
9-Nov-2018	/vacuum/complexes tiofenocuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-790.283779749; Eh
9-Nov-2018	/vacuum/complexes tiofenocucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-843.240396912; Eh
9-Nov-2018	/vacuum/complexes tiofenofecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2057.82709857; Eh
9-Nov-2018	/vacuum/complexes tiofenofecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-2057.68692152; Eh
9-Nov-2018	/vacuum/complexes tiofenogacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1935.84051267; Eh
9-Nov-2018	/vacuum/complexes tiofenohgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-729.488755217; Eh
9-Nov-2018	/vacuum/complexes tiofenoincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1475.14303518; Eh
9-Nov-2018	/vacuum/complexes tiofenonipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2647.02046249; Eh
9-Nov-2018	/vacuum/complexes tiofenoniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1067.10654684; Eh