DOI: 10.14469/hpc/8547 Metadata

Created: 2021-07-20 08:49

Last modified: 2021-07-21 07:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	87MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	19KB	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	-4086.796442
inchi	InChI=1S/2C24H13O8.2C10H16N.2H2O/c2*25-19-11-5-1-3-7-13(11)23(29)21(19,27)15-9-16-18(10-17(15)31-23)32-24(30)14-8-4-2-6-12(14)20(26)22(16,24)28;2*1-11(2,3)9-10-7-5-4-6-8-10;;/h2*1-10,27-29H;2*4-8H,9H2,1-3H3;2*1H2/t2*21-,22+,23-,24+;;;;/m10..../s1
inchi	InChI=1S/C68H62N2O18/c1-69(30-37-16-4-2-5-17-37)32-90-99(91-33-69)56-53-52-55(92-98-36-70(31-38-18-6-3-7-19-38)34-89-88(96-98)100-87(97(100)35-70)60-42-23-11-13-25-44(42)66(77,80-53)64(52,60)75)51-54(56)81-68(45-26-14-8-20-39(45)57(71)63(51,68)74)85-95-84-67-46-27-15-10-22-41(46)59-62(67,73)48-28-47-49(29-50(48)79-67)78-65(76)43-24-12-9-21-40(43)58(61(47,65)72)82-93-86-94-83-59/h2-29,72-75,77H,30-36H2,1H3/t61-,62+,63+,64-,65-,66-,67-,68-/m1/s1
inchi	InChI=1S/2C24H13O8.2C10H16N.2H2O/c2*25-19-11-5-1-3-7-13(11)23(29)21(19,27)15-9-16-18(10-17(15)31-23)32-24(30)14-8-4-2-6-12(14)20(26)22(16,24)28;2*1-11(2,3)9-10-7-5-4-6-8-10;;/h2*1-10,27-29H;2*4-8H,9H2,1-3H3;2*1H2/t2*21-,22+,23-,24+;;;;/m10..../s1
inchikey	ICKMLLNBAWCCDY-PYEFJLDDSA-N
inchikey	CVIOKMPYQIQRRJ-YNKBRVNQSA-N

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