DOI: 10.14469/hpc/6246 Metadata

Created: 2019-10-29 06:55

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	10MB	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	-2457.024366
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/C29H38N2O11.C4H8O.Na/c1-18(2)42-44-29(31-17-33,20-9-6-5-7-10-20)47-46-28(11-8-12-38-28)45-43-16-22(34)37-15-21-23-24(41-27(3,4)40-23)25(39-21)30-13-19(14-32)26(35)36;1-2-4-5-3-1;/h5-7,9-10,13,21,23-25H,8,11-12,15-16H2,1-4H3,(H,30,32);1-4H2;/q;;+1/p-1/t21-,23-,24-,25-,28-,29-;;/m1../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	HLHQSOKWFIENAW-VVNXOJMVSA-M
inchikey	OOTGLHHWQFWQQS-PLGXZTAMSA-N
inchikey	OOTGLHHWQFWQQS-PDZXIZPGSA-N

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