DOI: 10.14469/hpc/7618 Metadata

Created: 2020-12-06 16:42

Last modified: 2020-12-07 06:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Energies of PhO + CC + PhI = -306.778361 -75.879884 -529.375170 = -912.033415

Files

Filename	Size	Type	Description
input.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	60KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	309KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	423	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

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.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/7599	PhO
References	10.14469/hpc/7619	PhI

Subject Keywords

Keyword	Value
Gibbs_Energy	-75.879884
inchi	InChI=1S/C2/c1-2
inchikey	LBVWYGNGGJURHQ-UHFFFAOYSA-N

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