DOI: 10.14469/hpc/6296 Metadata

Created: 2019-11-17 07:07

Last modified: 2019-11-17 08:00

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	638KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	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/6305	NBO Analyses

Subject Keywords

Keyword	Value
inchi	InChI=1S/C24H25F2N2O10.2C4H8O.Na/c1-13(29)35-12-17-18(36-14(2)30)24(25,26)21(37-17)28-11-16(20(32)38-23(3,4)34)19(31)27(22(28)33)10-15-8-6-5-7-9-15;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/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/C24H25F2N2O10.2C4H8O.Na/c1-13(29)35-12-17-18(36-14(2)30)24(25,26)21(37-17)28-11-16(20(32)38-23(3,4)34)19(31)27(22(28)33)10-15-8-6-5-7-9-15;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	RYOFTMUIKUTMGG-HTYAIOTESA-N
inchikey	IMNSFHIIWOFUIP-JNAMFTKYSA-N
inchikey	RYOFTMUIKUTMGG-HTYAIOTESA-N

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