DOI: 10.14469/hpc/5751 Metadata

Created: 2019-06-06 11:15

Last modified: 2019-06-06 12:00

Author: Charles ROMAIN

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	31MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	15KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5749	ACS_Catal_Revisions

Subject Keywords

Keyword	Value
Gibbs_Energy	-2370.038043
inchi	InChI=1S/C33H54N2O2.2C4H8O.CH3O.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;2*1-2-4-5-3-1;1-2;/h15-18,34-37H,19-20H2,1-14H3;2*1-4H2;1H3;/q;;;-1;+3/p-2
inchi	InChI=1S/C41H70N2O4.CH3O.Al/c1-37(2,3)26-19-28(39(7,8)9)35(44)30(21-26)42-23-41(13)24-43(31-22-27(38(4,5)6)20-29(36(31)45)40(10,11)12)53-47-33(49-48-25-41)16-17-34(47)51-50-32-15-14-18-46(32)52-42;1-2;/h19-22,32-34,44-45H,14-18,23-25H2,1-13H3;1H3;/q;-1;+3/p-2/t32-,33-,34+,41+;;/m0../s1
inchi	InChI=1S/C33H54N2O2.2C4H8O.CH3O.Al/c1-29(2,3)21-15-23(31(7,8)9)27(36)25(17-21)34-19-33(13,14)20-35-26-18-22(30(4,5)6)16-24(28(26)37)32(10,11)12;2*1-2-4-5-3-1;1-2;/h15-18,34-37H,19-20H2,1-14H3;2*1-4H2;1H3;/q;;;-1;+3/p-2
inchikey	HZUGVKGNUYIVHD-WJWSNNBLSA-L
inchikey	DSRMKVZMKVZDDS-UHFFFAOYSA-L

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