DOI: 10.14469/hpc/6262 Metadata

Created: 2019-11-03 06:48

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	38MB	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	-2457.086458
inchi	InChI=1S/C22H23N2O9.2C4H8O.C3H6O.Na/c1-12(25)30-11-15-16-17(33-22(2,3)32-16)19(31-15)24-10-14(20(27)28)18(26)23(21(24)29)9-13-7-5-4-6-8-13;2*1-2-4-5-3-1;1-3(2)4;/h4-8,10,15-17,19H,9,11H2,1-3H3;2*1-4H2;1-2H3;/q;;;-1;+1/t15-,16-,17-,19-;;;;/m1..../s1
inchi	InChI=1S/C22H23N2O9.2C4H8O.C3H6O.Na/c1-12(25)30-11-15-16-17(33-22(2,3)32-16)19(31-15)24-10-14(20(27)28)18(26)23(21(24)29)9-13-7-5-4-6-8-13;2*1-2-4-5-3-1;1-3(2)4;/h4-8,10,15-17,19H,9,11H2,1-3H3;2*1-4H2;1-2H3;/q-2;;;-1;+3/t15-,16-,17-,19-;;;;/m1..../s1
inchi	InChI=1S/C22H23N2O9.2C4H8O.C3H6O.Na/c1-12(25)30-11-15-16-17(33-22(2,3)32-16)19(31-15)24-10-14(20(27)28)18(26)23(21(24)29)9-13-7-5-4-6-8-13;2*1-2-4-5-3-1;1-3(2)4;/h4-8,10,15-17,19H,9,11H2,1-3H3;2*1-4H2;1-2H3;/q;;;-1;+1/t15-,16-,17-,19-;;;;/m1..../s1
inchikey	ADMNJEWHJLIQPQ-NLRRQBPKSA-N
inchikey	BJRQROOEJIRNJB-NLRRQBPKSA-N

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