DOI: 10.14469/hpc/6271 Metadata

Created: 2019-11-05 08:44

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	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	36MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	10KB	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	-2616.166778
inchi	InChI=1S/C16H19F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-11,14,22H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b19-5+;;;;/t10-,11-,14-;;;;/m1..../s1
inchi	InChI=1S/C32H42F2N2O12.Na/c1-19(37)42-17-25-32(45-20(2)38)31(33,34(49-28-24(51-52-32)11-13-41-28)43-18-35-14-21-8-6-5-7-9-21)29(44-25)36-15-23-26(39)46-30(3,4)47-27(23)48-50-22-10-12-40-16-22;/h5-9,15,22,24-25,28-29H,10-14,16-17H2,1-4H3,(H,36,39);/q;+1/p-1/t22-,24+,25+,28+,29+,31+,32-;/m0./s1
inchi	InChI=1S/C16H19F2NO9.C8H7NO.2C4H8O.Na/c1-7(20)24-6-10-11(25-8(2)21)16(17,18)14(26-10)19-5-9-12(22)27-15(3,4)28-13(9)23;10-7-9-6-8-4-2-1-3-5-8;2*1-2-4-5-3-1;/h5,10-11,14,22H,6H2,1-4H3;1-5H,6H2;2*1-4H2;/q;;;;+1/p-1/b19-5+;;;;/t10-,11-,14-;;;;/m1..../s1
inchikey	PYTQFWCTWWIGHX-VLKUPNLISA-M
inchikey	VRVBQEUITGEOIF-LLGWTIEQSA-M

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