KBDCTB10 (O-B bonds) NBO7 C2-symmetry Water to model crystal environment

DOI: 10.14469/hpc/13928 Metadata

Created: 2024-03-20 07:06

Last modified: 2024-04-30 13:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
KBDCTB10-2-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
KBDCTB10-2-2.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 41MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 75MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14092 Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents.

Subject Keywords

KeywordValue
Gibbs_Energy -1542.066927
inchi InChI=1S/C12H12BO14/c14-5(15)1-11(2-6(16)17)9(22)24-13(26-11)25-10(23)12(27-13,3-7(18)19)4-8(20)21/h1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
inchikey FKKOZLOYEZNBCV-UHFFFAOYSA-N

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