DOI: 10.14469/hpc/6332 Metadata

Created: 2019-11-19 20:13

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	187MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	12KB	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	-2459.711905
inchi	InChI=1S/C17H23NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13,20H,7H2,1-5H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b18-6+;;;;/t10-,11-,12-,13-;;;;/m1..../s1
inchi	InChI=1S/C33H46N2O12.Na/c1-18(36)41-14-24-32-33(44-30(2,3)43-32)29(42-24)34-12-21-26(37)46-31(15-48-51-19-8-10-39-13-19)16-49-54(47(31)27(21)38)25(20-6-4-5-7-22(20)50-46)35-17-45-55(56(33)45)28-23(52-53-32)9-11-40-28;/h4-7,12,19,23-25,28-29H,8-11,13-16H2,1-3H3,(H,34,37,38);/q;+1/p-1/t19-,23-,24-,25+,28-,29-,31-,32+,33-;/m1./s1
inchi	InChI=1S/C17H23NO9.C8H7NO.2C4H8O.Na/c1-8(19)22-7-10-11-12(25-16(2,3)24-11)13(23-10)18-6-9-14(20)26-17(4,5)27-15(9)21;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h6,10-13,20H,7H2,1-5H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b18-6+;;;;/t10-,11-,12-,13-;;;;/m1..../s1
inchikey	IMBFRWMIDDBJEF-GVAYSUMWSA-M
inchikey	JZZNNBYHIFXWOE-VXVNDNRJSA-M

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