DFT calculations for model systems for cycloaddition/cycloelimination reactions: 1,4-Hydrogen transfers
DOI: 10.14469/hpc/5976 Metadata
Created: 2019-07-26 10:32
Last modified: 2019-11-18 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts-14-direct-H-transfer.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-direct-H-transfer(G=-1086.743086).log | 277KB | chemical/x-gaussian-log | Gaussian files |
| ts-14-direct-H-transfer.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts1-14-h-urea-1.fchk | 11MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts1-14-h-urea-1(G=-1312.114635 -225.339832Urea. -1086.774803 ).log | 402KB | chemical/x-gaussian-log | Gaussian files |
| ts1-14-h-urea-1.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-choline.fchk | 20MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-choline(G=-1875.928047).log | 698KB | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-direct-H-transfer-irc-r.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-direct-H-transfer-irc-r.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts-14-direct-H-transfer-irc-f.fchk | 7MB | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-direct-H-transfer-irc-f.log | 3MB | chemical/x-gaussian-log | Gaussian files |
| ts-14-direct-H-transfer-irc-r.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-direct-H-transfer-irc-f.gjf | 1KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-choline-irc-r.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-choline-irc-f.gjf | 2KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-2-cholines-irc-r.gjf | 4KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-2-cholines-irc-f.gjf | 4KB | chemical/x-gaussian-input | Gaussian files |
| ts-14-choline-irc-r.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-2-cholines-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-2-cholines-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-2-cholines-irc-r-2.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-choline-irc-r.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-2-cholines-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-choline-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-choline-irc-r.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-2-cholines-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-2-cholines-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-r.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-f.fchk | 0 | chemical/x-gaussian-checkpoint | Gaussian files |
| ts-14-choline-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian files |
| ts-14-choline-irc-f.gjf | 2KB | chemical/x-gaussian-input | Gaussian file new |
| ts-14-choline-irc-f.log | 0 | chemical/x-gaussian-log | Gaussian file |
| ts-14-2-cholines-irc-f.fchk | 39MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero length) |
| ts-14-choline.fchk | 20MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero length) |
| ts-14-choline-irc-f.fchk | 20MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero length) |
| ts-14-choline-irc-r.fchk | 20MB | chemical/x-gaussian-checkpoint | Gaussian files (non zero length) |
| ts-14-choline-irc-f.log | 7MB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| ts-14-choline-irc-r.log | 7MB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| ts-14-2-cholines-irc-r.log | 2MB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| ts-14-2-cholines-irc-f.log | 1MB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| g16-2cholines-ok.log | 1MB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| ts-14-choline(-1875.928047).log | 698KB | chemical/x-gaussian-log | Gaussian files (non zero length) |
| ts-14-2-cholines-irc-f.gjf | 4KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
| ts-14-2-cholines-irc-r.gjf | 4KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
| ts-14-2-cholines.gjf | 4KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
| ts-14-choline-irc-f.gjf | 2KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
| ts-14-choline-irc-r.gjf | 2KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
| ts-14-choline.gjf | 2KB | chemical/x-gaussian-input | Gaussian files (non zero length) |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5975 | DFT calculations for model systems for cycloaddition/cycloelimination reactions: Hydrogen transfers |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C15H24Cl2N4O2/c1-12(22)15(19-18)8-20(14-4-2-13(16)3-5-14)28-23(27-15)7-6-21-9-24-17(25-10-21)26-11-21/h2-5H,6-11H2,1H3/t15-/m0/s1 |
| inchi | InChI=1S/C10H10ClN3O/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9/h2-5,13H,6H2,1H3 |
| 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/C11H14ClN5O2/c1-7(18)11(20-14-10(13)19)6-17(16-15-11)9-4-2-8(12)3-5-9/h2-5H,6,14H2,1H3,(H2,13,19)/t11-/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/C10H10ClN3O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9/h2-5,14H,6H2,1H3 |
| inchi | InChI=1S/C10H10ClN3O.2C5H14NO.2Cl/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2*1-6(2,3)4-5-7;;/h2-5,10H,6H2,1H3;2*7H,4-5H2,1-3H3;;/t10-;;;;/m1..../s1 |
| inchi | InChI=1S/C15H24Cl2N4O2/c1-12(22)15(19-18)8-20(14-4-2-13(16)3-5-14)28-23(27-15)7-6-21-9-24-17(25-10-21)26-11-21/h2-5H,6-11H2,1H3/t15-/m0/s1 |
| inchi | InChI=1S/C10H10ClN3O.C5H14NO.Cl/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;/h2-5,13H,6H2,1H3;7H,4-5H2,1-3H3;/b14-10+;; |
| inchi | InChI=1S/C10H10ClN3O.C5H14NO.Cl/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;/h2-5,10H,6H2,1H3;7H,4-5H2,1-3H3;/t10-;;/m1../s1 |
| inchi | InChI=1S/C10H10ClN3O.C5H14NO.Cl/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;/h2-5,13H,6H2,1H3;7H,4-5H2,1-3H3;/b14-10+;; |
| inchi | InChI=1S/C10H10ClN3O.C5H14NO.Cl/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;/h2-5,10H,6H2,1H3;7H,4-5H2,1-3H3;/t10-;;/m1../s1 |
| inchi | InChI=1S/C10H10ClN3O.2C5H14NO.2Cl/c1-7(15)10(14-12)6-13-9-4-2-8(11)3-5-9;2*1-6(2,3)4-5-7;;/h2-5,13H,6H2,1H3;2*7H,4-5H2,1-3H3;;/b14-10+;;;; |
| inchi | InChI=1S/C10H10ClN3O.2C5H14NO.2Cl/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;2*1-6(2,3)4-5-7;;/h2-5,10H,6H2,1H3;2*7H,4-5H2,1-3H3;;/t10-;;;;/m1..../s1 |
| inchi | InChI=1S/C10H9ClN3O.C5H14NO.C5H13N.2Cl.H2O/c1-7(15)10-6-14(13-12-10)9-4-2-8(11)3-5-9;1-6(2,3)4-5-7;1-5-6(2,3)4;;;/h2-5H,6H2,1H3;7H,4-5H2,1-3H3;1,5H2,2-4H3;;;1H2 |
| inchikey | BECSCSHMTHIOIJ-UHFFFAOYSA-N |
| inchikey | YXCDONCSVFPFMB-HNNXBMFYSA-N |
| inchikey | DVBDCCNOUCGDAD-YQFADDPSSA-N |
| inchikey | CREXKSCETPNJSK-YZEJZXAXSA-N |
| inchikey | LNCZXNAWLJHYMR-USOZLSCGSA-N |
| inchikey | DVBDCCNOUCGDAD-YQFADDPSSA-N |
| inchikey | YFUIZSIZYURSBK-YOCKTNRLSA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | SDMBPILUSQGXAG-UHFFFAOYSA-N |
| inchikey | XSCUEYGNNQEFPO-SNVBAGLBSA-N |
| inchikey | HYXGIBNIYKOWTF-UHFFFAOYSA-N |
| inchikey | AWKXLKSPNCEQBP-NSHDSACASA-N |
| inchikey | YXCDONCSVFPFMB-HNNXBMFYSA-N |
| inchikey | CREXKSCETPNJSK-YZEJZXAXSA-N |
| inchikey | LNCZXNAWLJHYMR-USOZLSCGSA-N |