DOI: 10.14469/hpc/4326 Metadata

Created: 2018-05-31 10:43

Last modified: 2023-12-07 08:25

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations, Revision A.03

Member of collection / collaboration

DOI	Description
10.14469/hpc/4065	Azide-Alkene: DFT

Members

DOI	Description
10.14469/hpc/4283	TS215H guess(mix,always) b3lyp+GD3BJ/6-311++G(d,p) 353 -933.469343
10.14469/hpc/4284	TS215Ph guess(mix,always) b3lyp+GD3BJ/6-311++G(d,p) 353 -933.469138
10.14469/hpc/4317	TS215H b3lyp+GD3BJ/6-311++G(d,p) IRC
10.14469/hpc/4310	Product, TS214a, 353 b3lyp+gd3bj/6-311++G(d,p) biradical -933.520766
10.14469/hpc/4309	Product, TS215H, 353 b3lyp+gd3bj/6-311++G(d,p) -933.601756
10.14469/hpc/4313	Product, TS215Ph, 353 b3lyp+gd3bj/6-311++G(d,p) -933.595943
10.14469/hpc/4322	TS214b b3lyp+GD3BJ/6-311++G(d,p) IRC
10.14469/hpc/4323	TS215Ph b3lyp+GD3BJ/6-311++G(d,p) IRC
10.14469/hpc/4328	Product, TS214a, b3lyp/6-311++g(d,p) biradical reactant 353 -823.952402.
10.14469/hpc/4349	TS214a ub3lyp+gd3bj/6-311++G(d,p) guess(mix,always) IRC
10.14469/hpc/4330	Product, TS214a, b3lyp/6-311++g(d,p) TS biradical =>cis aziridine 353 -823.935530 => -823.994966 aziridine
10.14469/hpc/4308	Product, TS214b, 353 b3lyp+gd3bj/6-311++G(d,p) -933.596264
10.14469/hpc/4311	Product, TS214a, 353 b3lyp+gd3bj/6-311++G(d,p) zwitterion-933.515927
10.14469/hpc/4329	Product, TS214a, b3lyp/6-311++g(d,p) TS biradical => trans aziridine 353 -823.935370 10.7
10.14469/hpc/4316	Product, TS214a, 353 b3lyp+gd3bj/6-311++G(d,p) aziridine -933.565938
10.14469/hpc/4368	Product, TS214a, b3lyp/6-311++g(d,p) TS biradical => trans aziridine 353 -823.948274
10.14469/hpc/4282	TS214a 353 = -933.481378
10.14469/hpc/4281	TS214b guess(mix,always) b3lyp+GD3BJ/6-311++G(d,p) 353 -933.482910

Associated DOIs

Current dataset ...	DOI	Description
References	10.1039/c8gc01797b	Thermal azide–alkene cycloaddition reactions: straightforward multi-gram access to Δ2-1,2,3- triazolines in deep eutectic solvents

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