DOI: 10.14469/hpc/4698 Metadata

Created: 2018-09-05 08:22

Last modified: 2019-02-05 16:48

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	19MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	65MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	12KB	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	-2861.856192
inchi	InChI=1S/C20H27NOSi.C7H5ClN2O4.C6H15N.C4H6O/c1-23(2,3)22-20(19-15-10-16-21-19,17-11-6-4-7-12-17)18-13-8-5-9-14-18;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-3-4-5/h4-9,11-14,19,21H,10,15-16H2,1-3H3;1-3H,4H2;5-7H,1-4H3;2-4H,1H3/b;;;3-2+/t19-;;;/m0.../s1
inchi	InChI=1S/C37H53ClN4O6Si/c1-28(2)39-36(3)26-51-55(53-36)24-13-12-23-47-54-40-22-14-19-34(40)37(29-15-8-6-9-16-29,30-17-10-7-11-18-30)48-49(4,5)27-50-52-35(38)32-21-20-31(41(43)44)25-33(32)42(45)46/h6-13,15-18,20-21,23,25,28,34-35,39H,14,19,22,24,26-27H2,1-5H3/t34-,35-,36-/m0/s1
inchi	InChI=1S/C20H27NOSi.C7H5ClN2O4.C6H15N.C4H6O/c1-23(2,3)22-20(19-15-10-16-21-19,17-11-6-4-7-12-17)18-13-8-5-9-14-18;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-3-4-5/h4-9,11-14,19,21H,10,15-16H2,1-3H3;1-3H,4H2;5-7H,1-4H3;2-4H,1H3/b;;;3-2+/t19-;;;/m0.../s1
inchikey	KGEJTIQNGCVASG-KVBYWJEESA-N
inchikey	RWIKGPFMRFKPHG-JZRDZABOSA-N

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