DOI: 10.14469/hpc/7805 Metadata

Created: 2021-01-20 06:37

Last modified: 2021-01-20 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	20MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	8KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
G2H-full-dis-sup-E=-0.33626209G=-0.080630.log	661KB	chemical/x-gaussian-log	Gaussian log file, TS
G2H.mov	17MB	video/quicktime	IRC animation
G2H.m4v	2MB	video/mp4	IRC animation

Member of collection / collaboration

DOI	Description
10.14469/hpc/7806	The thermal reactions took precisely the opposite stereochemical course to that which we had predicted

Subject Keywords

Keyword	Value
inchi	InChI=1S/C27H28N2O7/c1-24(23(32)34-5)11-14(12-28)20(30)18-19(24)21-26(3)25(2,13-27(21)35-8-9-36-27)16-7-6-15(33-4)10-17(16)29(26)22(18)31/h6-7,10-11,19,21,30H,8-9,13H2,1-5H3/t19-,21+,24-,25-,26-/m0/s1
inchi	InChI=1S/C27H28N2O7/c1-15(24(32)34-5)10-16(13-28)22(30)18-12-21-26(3)25(2,14-27(21)35-8-9-36-27)19-7-6-17(33-4)11-20(19)29(26)23(18)31/h6-7,10-12,21,30H,8-9,14H2,1-5H3/b15-10?,22-16-/t21-,25+,26+/m1/s1
inchi	InChI=1S/C27H28N2O7/c1-24(23(32)34-5)11-14(12-28)20(30)18-19(24)21-26(3)25(2,13-27(21)35-8-9-36-27)16-7-6-15(33-4)10-17(16)29(26)22(18)31/h6-7,10-11,19,21,30H,8-9,13H2,1-5H3/t19-,21+,24-,25-,26-/m0/s1
inchikey	QHYRFQPHNHEWDD-PGKCSJMRSA-N
inchikey	FLKZOEKRQYUVRW-IMLPQSATSA-N
inchikey	QHYRFQPHNHEWDD-PGKCSJMRSA-N

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