rz after MM. New conformation of (ala)6 zwitterionic form G = -1559.934931

DOI: 10.14469/hpc/7726 Metadata

Created: 2020-12-28 08:53

Last modified: 2020-12-29 15:27

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 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 24MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB application/xml Optimised geometry
wavefunction.wfn 2MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -1559.934931
inchi InChI=1S/C18H32N6O7/c1-7(19)13(25)20-8(2)14(26)21-9(3)15(27)22-10(4)16(28)23-11(5)17(29)24-12(6)18(30)31/h7-12H,1-6,19H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28)(H,24,29)/t7-,8-,9-,10-,11-,12-/m0/s1
inchikey KBQNXEVTWLGBOV-ZNSCXOEOSA-N

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