DFT calculations for model systems for cycloaddition/cycloelimination reactions: TS1 (initial cycloaddition between azide and alkene)

DOI: 10.14469/hpc/5968 Metadata

Created: 2019-07-26 10:10

Last modified: 2019-11-18 09:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Gaussian 16 calculations

Files

FilenameSizeTypeDescription
ts1-14.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-14(G=-1086.774664).log 271KB chemical/x-gaussian-log Gaussian files
ts1-14.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-15.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-15(G=-1086.771929).log 268KB chemical/x-gaussian-log Gaussian files
ts1-15.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-14-aa-irc-f.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-14-aa-irc-f.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-14-aa-irc-f.log 2MB chemical/x-gaussian-log Gaussian files
ts1-14-aa-irc-r.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-14-aa-irc-r.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-14-aa-irc-r.log 3MB chemical/x-gaussian-log Gaussian files
ts1-15-b-irc-f.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-15-b-irc-f.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-15-b-irc-f.log 3MB chemical/x-gaussian-log Gaussian files
ts1-15-b-irc-r.fchk 7MB chemical/x-gaussian-checkpoint Gaussian files
ts1-15-b-irc-r.gjf 1KB chemical/x-gaussian-input Gaussian files
ts1-15-b-irc-r.log 2MB chemical/x-gaussian-log Gaussian files

Member of collection / collaboration

DOIDescription
10.14469/hpc/5966 DFT calculations for model systems for cycloaddition/cycloelimination reactions

Subject Keywords

KeywordValue
inchi InChI=1S/C6H4ClN3.C4H6O/c7-5-1-3-6(4-2-5)9-10-8;1-3-4(2)5/h1-4H;3H,1H2,2H3
inchi InChI=1S/C10H10ClN3O/c1-8(15)6-7-12-14-13-10-4-2-9(11)3-5-10/h2-6H,7H2,1H3
inchi InChI=1S/C6H4ClN3.C4H6O/c7-5-1-3-6(4-2-5)9-10-8;1-3-4(2)5/h1-4H;3H,1H2,2H3/b10-9+;
inchi InChI=1S/C10H10ClN3O/c1-7(15)10-6-12-13-14(10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1
inchi InChI=1S/C10H10ClN3O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1
inchi InChI=1S/C6H4ClN3.C4H6O/c7-5-1-3-6(4-2-5)9-10-8;1-3-4(2)5/h1-4H;3H,1H2,2H3
inchi InChI=1S/C10H10ClN3O/c1-8(15)6-7-14(13-12)10-4-2-9(11)3-5-10/h2-6H,7H2,1H3
inchikey NEWBUKZJXBWKNJ-UHFFFAOYSA-N
inchikey XSCUEYGNNQEFPO-SNVBAGLBSA-N
inchikey HJQABPKFJVHYDY-UHFFFAOYSA-N
inchikey HRRPVUSGGPKJPV-UHFFFAOYSA-N
inchikey NEWBUKZJXBWKNJ-UHFFFAOYSA-N
inchikey NEWBUKZJXBWKNJ-RRABGKBLSA-N
inchikey IZRSTDVABBBWJG-JTQLQIEISA-N
inchikey NEWBUKZJXBWKNJ-UHFFFAOYSA-N

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