XEVJIR, CH...O short interaction wB97XD G=-2247.111252

DOI: 10.14469/hpc/5940 Metadata

Created: 2019-07-13 06:56

Last modified: 2019-07-19 10:34

Author: Henry Rzepa

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 63MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB application/xml Optimised geometry
wavefunction.wfn 3MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/5943 CH...O hydrogen bonding competing with dispersion attractions.

Subject Keywords

KeywordValue
Gibbs_Energy -2247.111252
inchi InChI=1S/2C11H8ClN3O/c2*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h2*1-6H,7H2
inchi InChI=1S/C22H16Cl2N6O2/c23-13-8-10-18-26-16-4-2-6-20-28(16)12-30(18)21(13)33-31-19-5-1-3-15-25-17-9-7-14(24)22(34-32-20)29(17)11-27(15)19/h1-10H,11-12H2
inchi InChI=1S/2C11H8ClN3O/c2*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h2*1-6H,7H2
inchikey YIDKAXPKTUEOIN-UHFFFAOYSA-N
inchikey OOLIRPIPPVKIRG-UHFFFAOYSA-N

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