DFT calculations for model systems for cycloaddition/cycloelimination reactions: N2 loss
DOI: 10.14469/hpc/5971 Metadata
Created: 2019-07-26 10:20
Last modified: 2019-11-18 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Luis Casarrubios
Description
Gaussian calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts2-14a.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-14b.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-14a(G=-1086.782131).log | 278KB | chemical/x-gaussian-log | Gaussian files |
| ts2-14b(G=-1086.785205).log | 278KB | chemical/x-gaussian-log | Gaussian files |
| ts2-14a.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-14b.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-14b-irc.log | 6MB | chemical/x-gaussian-log | Gaussian files |
| ts2-14b-irc.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-14a-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-14a-irc-r.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-14a-irc-f.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts2-14a-irc-f.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-14a-irc-r.log | 2MB | chemical/x-gaussian-log | Gaussian files |
| ts2-14a-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a(-1086.775606).log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15a.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15a-irc-f.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-r.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a-irc-r.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15b(-1086.783615).log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15b.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15b-irc-f.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15b-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15b-irc-r.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15a.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b-irc-f.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a-irc-f.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b-irc-f.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts2-15b-irc-r.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts2-15a-irc-r.log | 2MB | chemical/x-gaussian-log | Gaussian files |
| ts2-15a-irc-f.log | 2MB | chemical/x-gaussian-log | Gaussian files |
| ts2-15a(-1086.775606).log | 272KB | chemical/x-gaussian-log | Gaussian files |
| ts2-15b(-1086.783615).log | 272KB | chemical/x-gaussian-log | Gaussian files |
| ts2-15a-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-r.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15b-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15b-irc-r.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15a.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15b.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-r-top.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15a-irc-r-top.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15a-irc-r-top(-977.338494).log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15b-irc-r-top.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts2-15b-irc-r-top.gjf | 0 | chemical/x-gaussian-input | Gaussian files |
| ts2-15b-irc-r-top(-977.338985).log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15b-irc-r-top(-977.338985).log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts2-15a-irc-r-top.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files (non zero) |
| ts2-15a-irc-r-top.gjf | 0 | chemical/x-gaussian-input | Gaussian files (non zero) |
| ts2-15a-irc-r-top(-977.338494).log | 0 | chemical/x-gaussian-log | Gaussian files (non zero) |
| ts2-15b-irc-r-top.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files (non zero) |
| ts2-15b-irc-r-top.gjf | 0 | chemical/x-gaussian-input | Gaussian files (non zero) |
| ts2-15b-irc-r-top(-977.338985).log | 0 | chemical/x-gaussian-log | Gaussian files (non zero) |
| ts2-15a-irc-r-top.fchk | 5MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero) |
| ts2-15a-irc-r-top.gjf | 1KB | chemical/x-gaussian-input | Gaussian files (non zero) |
| ts2-15a-irc-r-top(-977.338494).log | 449KB | chemical/x-gaussian-log | Gaussian files (non zero) |
| ts2-15b-irc-r-top.fchk | 5MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero) |
| ts2-15b-irc-r-top.gjf | 1KB | chemical/x-gaussian-input | Gaussian files (non zero) |
| ts2-15b-irc-r-top(-977.338985).log | 578KB | chemical/x-gaussian-log | Gaussian files (non zero) |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5966 | DFT calculations for model systems for cycloaddition/cycloelimination reactions |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C10H10ClNO/c1-7(8(2)13)12-10-5-3-9(11)4-6-10/h3-6H,1-2H3/b12-7- |
| inchi | InChI=1S/C10H10ClNO/c1-8(13)6-7-12-10-4-2-9(11)3-5-10/h2-5,7H,6H2,1H3/b12-7+ |
| 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/C10H10ClN3O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchi | InChI=1S/C10H10ClNO.N2/c1-8(13)6-7-12-10-4-2-9(11)3-5-10;1-2/h2-6H,7H2,1H3; |
| inchi | InChI=1S/C10H10ClNO.N2/c1-8(13)6-7-12-10-4-2-9(11)3-5-10;1-2/h2-5,7H,6H2,1H3;/b12-7+; |
| inchi | InChI=1S/C10H10ClNO.N2/c1-8(13)6-7-12-10-4-2-9(11)3-5-10;1-2/h2-6H,7H2,1H3; |
| 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/C10H10ClNO.N2/c1-8(13)6-7-12-10-4-2-9(11)3-5-10;1-2/h2-6H,7H2,1H3; |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(6-13-12)14-9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m0/s1 |
| inchi | InChI=1S/C10H10ClNO.N2/c1-7(8(2)13)12-10-5-3-9(11)4-6-10;1-2/h3-7H,1H2,2H3;/t7-;/m1./s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(6-13-12)14-9-4-2-8(11)3-5-9/h2-5,10H,6H2,1H3/t10-/m1/s1 |
| inchi | InChI=1S/C10H10ClNO.N2/c1-7(8(2)13)12-10-5-3-9(11)4-6-10;1-2/h3-7H,1H2,2H3;/t7-;/m0./s1 |
| 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-/m1/s1 |
| inchi | InChI=1S/C10H10ClNO.N2/c1-8(13)6-7-12-10-4-2-9(11)3-5-10;1-2/h2-5,7H,6H2,1H3;/b12-7+; |
| inchi | InChI=1S/C10H10ClNO.N2/c1-7(8(2)13)12-10-5-3-9(11)4-6-10;1-2/h3-6H,1-2H3;/b12-7-; |
| 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 |
| inchikey | LANJWAZHCKITJW-RRAJOLSVSA-N |
| inchikey | PZIKZRIBTMATCC-GHXNOFRVSA-N |
| inchikey | WSQRXKVGDYUUMU-JTQLQIEISA-N |
| inchikey | LTLMJQZAIYROCF-KPKJPENVSA-N |
| inchikey | SHAGGRALBVVOGL-FJXQXJEOSA-N |
| inchikey | SHAGGRALBVVOGL-OGFXRTJISA-N |
| inchikey | IZRSTDVABBBWJG-JTQLQIEISA-N |
| inchikey | SHAGGRALBVVOGL-OGFXRTJISA-N |
| inchikey | IZRSTDVABBBWJG-SNVBAGLBSA-N |
| inchikey | WSQRXKVGDYUUMU-SNVBAGLBSA-N |
| inchikey | BHVYVWOPCHSQHH-OZLKFZLXSA-N |
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| inchikey | LANJWAZHCKITJW-RRAJOLSVSA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | XSCUEYGNNQEFPO-JTQLQIEISA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | XSCUEYGNNQEFPO-JTQLQIEISA-N |
| inchikey | KUJBZBZPXGEFAN-UHFFFAOYSA-N |