DOI: 10.14469/hpc/6247 Metadata

Created: 2019-10-29 06:57

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	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	-2456.996599
inchi	InChI=1S/C14H16NO8.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;1-5H,6H2;2*1-4H2;1-2H3;/b15-4+;;;;;/t9-,10-,11-,12-;;;;;/m1...../s1
inchi	InChI=1S/C29H37N2O11.C4H8O.Na/c1-17-16-43-42-24-22(39-28(42,3)4)23(26(38-18(2)33)45-44-21-11-8-12-37-21)40-29(24,46-41-17)31(14-20(15-32)25(34)35)27(36)30-13-19-9-6-5-7-10-19;1-2-4-5-3-1;/h5-7,9-10,14,21-24,26H,8,11-13,16H2,1-4H3;1-4H2;/q-1;;+1/t21-,22+,23-,24+,26+,29-;;/m0../s1
inchi	InChI=1S/C14H16NO8.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;1-5H,6H2;2*1-4H2;1-2H3;/t9-,10-,11-,12-;;;;;/m1...../s1
inchikey	KODZNZBIPXECBE-YRMIVBDRSA-N
inchikey	OOTGLHHWQFWQQS-PLGXZTAMSA-N
inchikey	OOTGLHHWQFWQQS-PDZXIZPGSA-N

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