DOI: 10.14469/hpc/3780 Metadata

Created: 2018-03-06 12:36

Last modified: 2019-04-09 12:52

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	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	28MB	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/3779	DFT data as per Figure S35 (initiation step)

Subject Keywords

Keyword	Value
inchi	InChI=1S/C33H54N2O2.C6H8O4.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;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;;-1;+3/p-2/t;3-,4-;;/m.0../s1
inchi	InChI=1S/C39H62N2O6.CH3O.Al/c1-23-33(44)46-30-19-48-49-22-39(13,14)25-16-27(37(8,9)10)32(43)29(18-25)41(50-47-34(30)45-23)21-38(11,12)20-40-28-17-24(35(2,3)4)15-26(31(28)42)36(5,6)7;1-2;/h15-18,23,30,40,42-43H,19-22H2,1-14H3;1H3;/q;-1;+3/p-2/t23-,30-;;/m0../s1
inchi	InChI=1S/C33H54N2O2.C6H8O4.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;1-3-5(7)10-4(2)6(8)9-3;1-2;/h15-18,34-37H,19-20H2,1-14H3;3-4H,1-2H3;1H3;/q;;-1;+3/p-2/t;3-,4-;;/m.0../s1
inchikey	AROIDQLUUQPIFO-VQVBRHRRSA-L
inchikey	NLXQXAGXWSBFTB-GIJCBJTLSA-L
inchikey	AROIDQLUUQPIFO-VQVBRHRRSA-L

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