DOI: 10.14469/hpc/7968 Metadata

Created: 2021-03-01 07:40

Last modified: 2021-05-13 17:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	33MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	14KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-1944.737849
inchi	InChI=1S/C23H31O.C11H16O.2C4H8O.Li/c24-21(23-12-18-6-19(13-23)8-20(7-18)14-23)1-2-22-9-15-3-16(10-22)5-17(4-15)11-22;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h15-21H,3-14H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t15-,16+,17-,18-,19+,20-,21-,22+,23-;8-,9+,10-,11-;;;/m1..../s1
inchi	InChI=1S/C23H31O.C11H16O.2C4H8O.Li/c24-21(23-12-18-6-19(13-23)8-20(7-18)14-23)1-2-22-9-15-3-16(10-22)5-17(4-15)11-22;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h15-21H,3-14H2;7-10H,1-6H2;2*1-4H2;/q2*-1;;;+2/t15-,16+,17-,18-,19+,20-,21-,22+,23-;8-,9+,10-,11-;;;/m1..../s1
inchi	InChI=1S/C23H31O.C11H16O.2C4H8O.Li/c24-21(23-12-18-6-19(13-23)8-20(7-18)14-23)1-2-22-9-15-3-16(10-22)5-17(4-15)11-22;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h15-21H,3-14H2;7-10H,1-6H2;2*1-4H2;/q-1;;;;+1/t15-,16+,17-,18-,19+,20-,21-,22+,23-;8-,9+,10-,11-;;;/m1..../s1
inchikey	CEPNMJCQQRKLFA-ADNPQTGESA-N
inchikey	YRCGKQIZAOECDT-ADNPQTGESA-N

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