G2H, sup/dis, wB97XD/6-311G(d,p)/SCRF=DCM, G = -1681.202030

DOI: 10.14469/hpc/7808 Metadata

Created: 2021-01-21 14:11

Last modified: 2021-01-25 17:48

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 28MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1681.202030
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
inchikey FLKZOEKRQYUVRW-VMSJGIIWSA-N

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