DOI: 10.14469/hpc/6286 Metadata

Created: 2019-11-10 07:25

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	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	-2616.147695
inchi	InChI=1S/C24H25F2N2O10.2C4H8O.Na/c1-13(29)34-12-17-18(35-14(2)30)24(25,26)21(36-17)28(22(33)27-10-15-8-6-5-7-9-15)11-16-19(31)37-23(3,4)38-20(16)32;2*1-2-4-5-3-1;/h5-9,11,17-18,21H,10,12H2,1-4H3;2*1-4H2;/q-1;;;+1/t17-,18-,21-;;;/m1.../s1
inchi	InChI=1S/C32H42F2N2O12.Na/c1-18(37)43-17-23-25-32(33,34-47-19(2)44-25)29(48(23)49-24-11-8-13-42-24)36(15-22-27(38)45-31(3,4)46-28(22)39)30(40)35-26(20-9-6-5-7-10-20)51-50-21-12-14-41-16-21;/h5-7,9-10,15,21,23-26,29,38H,8,11-14,16-17H2,1-4H3;/q-1;+2/p-1/t21-,23-,24+,25-,26-,29-,32-;/m1./s1
inchi	InChI=1S/C24H25F2N2O10.2C4H8O.Na/c1-13(29)34-12-17-18(35-14(2)30)24(25,26)21(36-17)28(22(33)27-10-15-8-6-5-7-9-15)11-16-19(31)37-23(3,4)38-20(16)32;2*1-2-4-5-3-1;/h5-9,11,17-18,21H,10,12H2,1-4H3;2*1-4H2;/q-1;;;+1/t17-,18-,21-;;;/m1.../s1
inchikey	GGEQFHJFOOSRMS-QIWXZVTKSA-M
inchikey	RTJWGPSFXYUUIQ-HTYAIOTESA-N

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