G2J con/ant IRC

DOI: 10.14469/hpc/7804 Metadata

Created: 2021-01-20 06:36

Last modified: 2021-01-20 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 26MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
G2J-full-con-ant-0.096778.log 670KB chemical/x-gaussian-log Gaussian log file, TS
G2J.m4v 1MB video/mp4 IRC animation
G2J.gif 18MB image/gif IRC animation

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/7805 Disrotatory/Suprafacial G to H

Subject Keywords

KeywordValue
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-KXTXBCJOSA-N
inchikey FLKZOEKRQYUVRW-IMLPQSATSA-N
inchikey QHYRFQPHNHEWDD-KXTXBCJOSA-N

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