Conf2 cam-b3lyp Def2-TZVPP + CHCl3 (lower?) optrot

DOI: 10.14469/hpc/2003 Metadata

Created: 2016-12-23 09:24

Last modified: 2023-06-13 14:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 71KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 79MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 8KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/12683 Spivey

Subject Keywords

KeywordValue
inchi InChI=1S/C33H24F6N2O.CHCl3/c1-40(2)27-13-14-41(42)30(20-27)31-28(18-26(32(34,35)36)19-29(31)33(37,38)39)25-16-23(21-9-5-3-6-10-21)15-24(17-25)22-11-7-4-8-12-22;2-1(3)4/h3-20H,1-2H3;1H
inchi InChI=1S/C33H25F6N2O.CHCl3/c1-40(2)27-13-14-41(42)30(20-27)31-28(18-26(32(34,35)36)19-29(31)33(37,38)39)25-16-23(21-9-5-3-6-10-21)15-24(17-25)22-11-7-4-8-12-22;2-1(3)4/h3-20,27H,1-2H3;1H
inchikey HDKLFAPHQCPZHM-UHFFFAOYSA-N
inchikey FQROPYISGUOXBC-UHFFFAOYSA-N

Edit