DOI: 10.14469/hpc/6263 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	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	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	-2457.052505
inchi	InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)32-13-17-18-19(35-24(2,3)34-18)20(33-17)27(23(31)26-11-15-9-7-6-8-10-15)12-16-21(29)36-25(4,5)37-22(16)30;2*1-2-4-5-3-1;/h6-10,12,17-20H,11,13H2,1-5H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,20-;;;/m1.../s1
inchi	InChI=1S/C29H37N2O11.C4H8O.Na/c1-17(32)37-15-21-22-23(40-28(2,3)39-22)24(38-21)31(27(35)30-12-18-8-6-5-7-9-18)13-20-25(33)41-29(4,42-26(20)34)16-43-44-19-10-11-36-14-19;1-2-4-5-3-1;/h5-9,13,19,21-24H,10-12,14-16H2,1-4H3;1-4H2;/q-1;;+1/b20-13-;;/t19-,21+,22+,23+,24+,29+;;/m0../s1
inchi	InChI=1S/C25H29N2O10.2C4H8O.Na/c1-14(28)32-13-17-18-19(35-24(2,3)34-18)20(33-17)27(23(31)26-11-15-9-7-6-8-10-15)12-16-21(29)36-25(4,5)37-22(16)30;2*1-2-4-5-3-1;/h6-10,12,17-20H,11,13H2,1-5H3;2*1-4H2;/q-1;;;+1/t17-,18-,19-,20-;;;/m1.../s1
inchikey	DQUBZBQHERNTRN-DCVVRIOESA-N
inchikey	VTXSZUKNPQMHCI-QFNVKMGQSA-N

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