IRC_Cubylcation_1 (IRC)

DOI: 10.14469/hpc/2592 Metadata

Created: 2017-05-28 23:36

Last modified: 2019-02-05 16:48

Author: Bethan Coulson

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 12MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/2579 Cubylcation

Subject Keywords

KeywordValue
inchi InChI=1S/C17H21NO4Si/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)7-21-8(5-6-18)22-23(2,3)4/h5,9-14H,7H2,1-4H3/b8-5-/t9-,10+,11-,12-,13+,14-,16+,17-
inchi InChI=1S/C11H11O2.C6H10NO2Si/c1-4-7-5-3-6-8(4)9(7)11(5,6)10(12)13-2;1-10(2,3)9-6(8)4-5-7/h3,5-9H,1H2,2H3;4H,1-3H3/t5-,6+,7+,8-,9-,11-;
inchi InChI=1S/C17H21NO4Si/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)7-21-8(5-6-18)22-23(2,3)4/h5,9-14H,7H2,1-4H3/b8-5-/t9-,10+,11-,12-,13+,14-,16+,17-
inchikey STQRMMICMAPMPK-BYGMAFTASA-N
inchikey QBTIXBXZKJXYIN-VKGXJUFJSA-N
inchikey STQRMMICMAPMPK-BYGMAFTASA-N

Edit