Houk TS1 Def2-TZVPP, gas phase G=-804.661924

DOI: 10.14469/hpc/5584 Metadata

Created: 2019-04-29 14:46

Last modified: 2019-04-30 07:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5590 An Ambimodal Trispericyclic Transition State

Subject Keywords

KeywordValue
Gibbs_Energy -804.661924
inchi InChI=1S/C18H16N2/c1-13(2)15-9-6-10-17(15)18-8-5-3-4-7-16(18)14(11-19)12-20/h3-10,17-18H,1-2H3/t17-,18-/m1/s1
inchi InChI=1S/C10H6N2.C8H10/c11-7-10(8-12)9-5-3-1-2-4-6-9;1-7(2)8-5-3-4-6-8/h1-6H;3-6H,1-2H3
inchi InChI=1S/C18H16N2/c1-13(2)15-9-6-10-17(15)18-8-5-3-4-7-16(18)14(11-19)12-20/h3-10,17-18H,1-2H3/t17-,18-/m1/s1
inchikey AAMHMFOCDBKRHH-QZTJIDSGSA-N
inchikey QFOVQOPHJHXRKA-UHFFFAOYSA-N

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