DOI: 10.14469/hpc/4642 Metadata

Created: 2018-08-23 10:17

Last modified: 2018-08-29 07:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Members

DOI	Description
10.14469/hpc/4641	OC: TS5 C-Cl cleavage to form carbene in the presence of di-isopropyl amine -1837.101534
10.14469/hpc/4637	OC: Reactant + di-isopropylamine -1837.174744
10.14469/hpc/4632	OC: TS3 -1544.789535 = 13.6
10.14469/hpc/4644	OC: TS1 proton removal from benzyl chloride by di-isopropylamine, IRC => Ion-pair1 -1837.157021
10.14469/hpc/4630	OC: TS3 -1544.789535 IRC
10.14469/hpc/4645	OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine freq -1837.175723
10.14469/hpc/4639	OC: TS1 proton removal from benzyl chloride by di-isopropylamine -1837.150502
10.14469/hpc/4647	OC: TS2, water removal by protonated di-isopropyl amine -1837.154923
10.14469/hpc/4628	OC: Reactant -1544.811180
10.14469/hpc/4625	OC: Product -1544.825987
10.14469/hpc/4627	OC: TS4 -1544.811283
10.14469/hpc/4638	OC: TS3, C-C bond formation with di-isopropyl amine present -1837.147927
10.14469/hpc/4633	OC: TS2 freq T=273 -1544.767308 =27.5
10.14469/hpc/4667	OC: TS3, C-C bond formation with di-isopropyl amine present IRC

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