TS-1 B3LYP/6-31G(d) SCRF(IEFPCM,solvent=toluene) opt(calcfc,ts,noeigentest) freq

DOI: 10.14469/hpc/3605 Metadata

Created: 2018-02-10 09:43

Last modified: 2024-04-21 10:40

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 745KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/2097 Error

Subject Keywords

KeywordValue
inchi InChI=1S/C26H20B3NO4/c1-18(31)32-29-25-17-8-6-13-21(25)23-15-9-14-22-20-12-5-7-16-24(20)27(30(29)26(22)23)33-28(34-29)19-10-3-2-4-11-19/h2-17,30H,1H3
inchi InChI=1S/C26H20B3NO4/c1-18-31-29-25-17-8-6-13-21(25)23-15-9-14-22-20-12-5-7-16-24(20)27(30(29,26(22)23)35-32-18)33-28(34-29)19-10-3-2-4-11-19/h2-17H,1H3
inchi InChI=1S/C26H20B3NO4/c1-18(31)32-29-25-17-8-6-13-21(25)23-15-9-14-22-20-12-5-7-16-24(20)27(30(29)26(22)23)33-28(34-29)19-10-3-2-4-11-19/h2-17,30H,1H3
inchikey APHUVXMNTZHXCQ-UHFFFAOYSA-N
inchikey CELALAPBSNPFIN-UHFFFAOYSA-N
inchikey APHUVXMNTZHXCQ-UHFFFAOYSA-N

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