DOI: 10.14469/hpc/6285 Metadata

Created: 2019-11-10 07:24

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	37MB	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	-2616.184627
inchi	InChI=1S/C21H19F2N2O9.2C4H8O.C3H6O.Na/c1-11(26)32-10-15-16(33-12(2)27)21(22,23)19(34-15)25-9-14(18(29)30)17(28)24(20(25)31)8-13-6-4-3-5-7-13;2*1-2-4-5-3-1;1-3(2)4;/h3-7,9,15-16,19H,8,10H2,1-2H3;2*1-4H2;1-2H3;/q-1;;;;+1/t15-,16-,19-;;;;/m1..../s1
inchi	InChI=1S/C32H41F2N2O12.Na/c1-14(2)48-56-25(17-8-6-5-7-9-17)36-24(39)19(26(40)46-49-18-10-21(54-56)41-13-18)12-35-29-31(33,34)32(45-16(4)38)23(44-29)28(42-15(3)37)53-52-22-11-20(51-55-32)27(43-22)50-47-30(35)36;/h5-9,12,18,20-23,25,27-29H,10-11,13H2,1-4H3;/q-1;+1/t18-,20-,21+,22+,23-,25+,27-,28-,29-,32+;/m1./s1
inchi	InChI=1S/C21H19F2N2O9.2C4H8O.C3H6O.Na/c1-11(26)32-10-15-16(33-12(2)27)21(22,23)19(34-15)25-9-14(18(29)30)17(28)24(20(25)31)8-13-6-4-3-5-7-13;2*1-2-4-5-3-1;1-3(2)4;/h3-7,9,15-16,19H,8,10H2,1-2H3;2*1-4H2;1-2H3;/q-1;;;;+1/t15-,16-,19-;;;;/m1..../s1
inchikey	OHJWPNAOLICPGO-SKNFWAPXSA-N
inchikey	IMNSFHIIWOFUIP-JNAMFTKYSA-N

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