ioChem-Find: NHC_HiddenDescriptors

NHC_HiddenDescriptors

Data set collection of computational results performed in the scientific article: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-220

This dataset derived results are published in:

Manuscript title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202100932

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
a124triaznme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G GENECP*	-320.858321; Eh
a124triaznme2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1243.143164; Eh
a124triaznme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-792.0146388; Eh
a124triaznme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-2669.4927579; Eh
a124triaznme2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1135.6307676; Eh
a124triaznme2-oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-636.8316678; Eh
a124triaznme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G GENECP*	-320.847732773; Eh
a124triaznme2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-792.004024346; Eh
a124triaznme2-pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1135.55864277; Eh
a124triaznme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-2669.40966472; Eh
a124triaznme2-oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-636.518317823; Eh
a124triaznme2-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1243.05200934; Eh
aimnme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G GENECP*	-304.8015221; Eh
aimnme2-incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1227.1220754; Eh
aimnme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-2653.4517763; Eh
aimnme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-775.9631541; Eh
aimnme2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-1119.5844907; Eh
aimnme2-oso32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-620.8364396; Eh
aimnme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G GENECP*	-304.781871325; Eh
aimnme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	6-31+G SDD GENECP*	-2653.34671736; Eh