DOI: 10.14469/hpc/4697 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	4MB	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	-2861.855629
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/c1-6-13-34-46-56-39-32-20-21-33(39)52-54-35(38)30-19-18-29(22-31(30)41(43)44)42(45)48-57-40-26(2)23-51-58(55-36(40,3)4)25-49(5,24-50-53-34)47-37(32,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h6-19,22,26,32-33,35H,20-21,23-25H2,1-5H3/t26-,32+,33-,35-,49+/m1/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	MMCAXHRODVROGT-PULOCFAISA-N
inchikey	RWIKGPFMRFKPHG-JZRDZABOSA-N

Edit