DOI: 10.14469/hpc/7899 Metadata

Created: 2021-02-21 07:06

Last modified: 2021-03-02 13:26

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations at the CCSD/Def2-SVP, SCRF = dichloromethane level

Files

Filename	Size	Type	Description
CH2Cl2CC-1033.766178=4.6.log	1MB	chemical/x-gaussian-log	TS for H abstraction by CC from dichloromethane
CH2Cl2-958.143120.log	561KB	chemical/x-gaussian-log	Reactant CH2Cl2
C2-75.641579.log	182KB	chemical/x-gaussian-log	Reactant C2

Member of collection / collaboration

DOI	Description
10.14469/hpc/7616	Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

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