DOI: 10.14469/hpc/6571 Metadata

Created: 2019-12-28 19:15

Last modified: 2019-12-30 11:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	108KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	133MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6572	Can a carbon radical act as a hydrogen bond acceptor?

Subject Keywords

Keyword	Value
inchi	InChI=1S/C37H34B/c1-34(2)19-11-9-12-20-27(19)30-28-21(34)15-17-25-32(28)38-31-23(36(25,5)6)13-10-14-24(31)37(7,8)26-18-16-22(35(20,3)4)29(30)33(26)38/h9-18H,1-8H3
inchi	InChI=1S/C37H35B/c1-34(2)19-11-9-12-20-27(19)30-28-21(34)15-17-25-32(28)38-31-23(36(25,5)6)13-10-14-24(31)37(7,8)26-18-16-22(35(20,3)4)29(30)33(26)38/h9-18,30H,1-8H3
inchikey	LWAYIVNEGBADRP-UHFFFAOYSA-N
inchikey	UTXTYJVGAQYEDB-UHFFFAOYSA-N

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