DOI: 10.14469/hpc/6189 Metadata

Created: 2019-09-30 07:31

Last modified: 2019-10-03 10:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	117MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6186	Catalytic Mitsunobo

Subject Keywords

Keyword	Value
Gibbs_Energy	-2250.809403
inchi	InChI=1S/C22H25O2P.C7H3N2O6.H2O/c1-18(2)24-25(20-12-5-3-6-13-20,21-14-7-4-8-15-21)17-19-11-9-10-16-22(19)23;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;/h3-16,18,23,25H,17H2,1-2H3;1-3H;1H2
inchi	InChI=1S/C29H30N2O9P/c1-21(2)37-41(24-12-5-3-6-13-24,25-14-7-4-8-15-25)20-22-11-9-10-16-28(22)38-42-40-43-39-29(32)26-18-17-23(30(33)34)19-27(26)31(35)36/h3-19,21,40-41H,20H2,1-2H3
inchi	InChI=1S/C22H25O2P.C7H3N2O6.H2O/c1-18(2)24-25(20-12-5-3-6-13-20,21-14-7-4-8-15-21)17-19-11-9-10-16-22(19)23;10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15;/h3-16,18,23,25H,17H2,1-2H3;1-3H;1H2
inchikey	TUXRKRQVEVRIBQ-UHFFFAOYSA-N
inchikey	AZDCJHHAQRVZRE-UHFFFAOYSA-N

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