DOI: 10.14469/hpc/6257 Metadata

Created: 2019-10-31 17:51

Last modified: 2022-08-22 17:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	35MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	11KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/6268	Calculations for Pyrimidine nucleoside syntheses by late-stage base heterocyclization reactions.

Subject Keywords

Keyword	Value
Gibbs_Energy	-2457.006400
inchi	InChI=1S/C14H17NO8.C8H7NO.2C4H8O.C3H6O.Na/c1-7(17)20-6-9-10-11(23-14(2,3)22-10)12(21-9)15-4-8(5-16)13(18)19;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;1-3(2)4;/h4,9-12H,6H2,1-3H3,(H,18,19);1-5H,6H2;2*1-4H2;1-2H3;/q;;;;;+1/p-1/b15-4+;;;;;/t9-,10-,11-,12-;;;;;/m1...../s1
inchi	InChI=1S/C14H18NO8.C8H7NO.2C4H8O.C3H6O.Na/c1-7(17)20-6-9-10-11(23-14(2,3)22-10)12(21-9)15-4-8(5-16)13(18)19;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;1-3(2)4;/h4,9-12H,6H2,1-3H3,(H2,15,16,18,19);1-5H,6H2;2*1-4H2;1-2H3;/q;;;;;+2/p-2/t9-,10-,11-,12-;;;;;/m1...../s1
inchi	InChI=1S/C14H17NO8.C8H7NO.2C4H8O.C3H6O.Na/c1-7(17)20-6-9-10-11(23-14(2,3)22-10)12(21-9)15-4-8(5-16)13(18)19;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;1-3(2)4;/h4,9-12H,6H2,1-3H3,(H,18,19);1-5H,6H2;2*1-4H2;1-2H3;/q;;;;;+1/p-1/t9-,10-,11-,12-;;;;;/m1...../s1
inchikey	JSMMBJDYKJGSEO-PLGXZTAMSA-L
inchikey	ANESJPPBRGXVQA-PLGXZTAMSA-M
inchikey	ANESJPPBRGXVQA-PDZXIZPGSA-M

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