PhICC + 9,10-dihydroanthracene, 1,2 Saddle=1, RHF G = 1145.008883

DOI: 10.14469/hpc/7697 Metadata

Created: 2020-12-22 20:04

Last modified: 2020-12-22 21:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 350KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 15MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7616 Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Subject Keywords

KeywordValue
Gibbs_Energy -1145.008883
inchi InChI=1S/C14H11.C6H5.C2HI/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-4-6-5-3-1;1-2-3/h1-9H,10H2;1-5H;1H
inchi InChI=1S/C14H11.C8H7I/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-9-8-6-4-3-5-7-8/h1-9H,10H2;1,3-7,9H
inchi InChI=1S/C14H11.C6H5.C2HI/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-4-6-5-3-1;1-2-3/h1-9H,10H2;1-5H;1H
inchikey JOROZUBMQPFZAA-UHFFFAOYSA-N
inchikey ZAHUVHQHFBBJSW-UHFFFAOYSA-N

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