ioChem-Find: sn2_HiddenDescriptors

sn2_HiddenDescriptors

Data set collection of computational results performed in the scientific article: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-215

This dataset derived results are published in:

Manuscript title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results

Journal: J. Org. Chem.

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
ch3i-cl-ts_6311+Gd_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G GENECP*	-511.704863978; Eh
ch3cl-och3-ts_6311+Gd_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-615.400242282; Eh
ch3i-nacl-ts_6311+Gd_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G GENECP*	-673.927807327; Eh
crystalNaOCH3_ts_Cl_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-1407.07403838; Eh
crystalNaOCH3_ts_I_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G GENECP*	-958.239147933; Eh
ch3cooh-ash2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-2466.28872323; Eh
ch3cooh-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-628.057997866; Eh
ch3cooh-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-2631.39779108; Eh
ch3cooh-sch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-667.373235629; Eh
ch3cooh-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-706.700230544; Eh
ch3cooh-ph2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-571.780169629; Eh
ch3cooh-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-1124.20799371; Eh
ch3cooh-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-1190.89480726; Eh
ch3cooh-ooh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-380.220743395; Eh
ch3cooh-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-305.054822292; Eh
ch3cooh-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-344.368209442; Eh
ch3cooh-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-383.698825450; Eh
ch3cooh-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-398.566921238; Eh
ch3cooh-nh3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-285.686561440; Eh
ch3cooh-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	RB3LYP	6-311+G(D)	-285.154269887; Eh