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): 741 to 760 of 3636

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes imidazolaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1742.67527322; Eh
9-Nov-2018	/vacuum/complexes imidazolaucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-454.909088727; Eh
9-Nov-2018	/vacuum/complexes imidazolcrh2o5trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-694.945258213; Eh
9-Nov-2018	/vacuum/complexes imidazolcuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-463.524973781; Eh
9-Nov-2018	/vacuum/complexes imidazolcucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-516.488809909; Eh
9-Nov-2018	/vacuum/complexes imidazolfecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1731.04819523; Eh
9-Nov-2018	/vacuum/complexes imidazolfecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1730.93928300; Eh
9-Nov-2018	/vacuum/complexes imidazolgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1609.09882795; Eh
9-Nov-2018	/vacuum/complexes imidazolhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-402.716059852; Eh
9-Nov-2018	/vacuum/complexes imidazolincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1148.41062687; Eh
9-Nov-2018	/vacuum/complexes imidazolnipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2320.25491331; Eh
9-Nov-2018	/vacuum/complexes imidazolniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-740.340652566; Eh
9-Nov-2018	/vacuum/complexes imidazolptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-688.821546941; Eh
9-Nov-2018	/vacuum/complexes imidazolsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-349.171300950; Eh
9-Nov-2018	/vacuum/complexes imidazolyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-645.941733789; Eh
9-Nov-2018	/vacuum/complexes imidazolzncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1834.24748466; Eh
9-Nov-2018	/vacuum/complexes imidazolznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-509.366421334; Eh
9-Nov-2018	/vacuum/complexes imidazolzrome3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-618.719630136; Eh
9-Nov-2018	/vacuum/complexes nh2agnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-429.190483884; Eh
9-Nov-2018	/vacuum/complexes nh2aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1572.48881236; Eh