Cyclo[18]carbon: The Kekule vibration calculated
DOI: 10.14469/hpc/6038 Metadata
Created: 2019-08-25 08:55
Last modified: 2019-09-01 06:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/6035 | C18 B3LYP+DG3+BJ/6-311G(d), Kekule mode = +669 cm-1 |
| 10.14469/hpc/6037 | C18 CCSD/6-31G(d) SCF=11 Kekule mode = -4564 cm-1 |
| 10.14469/hpc/6036 | C18 B3LYP+DG3+BJ/Def2-QZVPP, Kekule mode = +649 cm-1 |
| 10.14469/hpc/6031 | C18 DSDPBEP86/Def2-TZVPP Kekule mode = +3470 cm-1 |
| 10.14469/hpc/6050 | C18 MP2/6-311G(d) Kekule mode = 19885 cm-1 |
| 10.14469/hpc/6032 | C18 B2PLYPD3/Def2-TZVPP , Kekule mode = +2598 cm-1 |
| 10.14469/hpc/6051 | C18 MP2/6-31G(d) Kekule mode = 20444 cm-1 |
| 10.14469/hpc/6034 | C18 B3LYP+DG3+BJ/6-31G(d), Kekule mode =766 cm-1 |
| 10.14469/hpc/6052 | C18, MP4(FC,SDQ)/6-31G(d) kekule vibration -9496 cm-1 |
| 10.14469/hpc/6039 | C18 CCSD(T)/6-311G(d), opt |
| 10.14469/hpc/6053 | C18 MP3/6-31G(d) Kekule mode = -15636 cm-1 |
| 10.14469/hpc/6075 | C18 CCSD/6-311G(d) SCF=11 Kekule mode = -4310 cm-1 |
| 10.14469/hpc/6017 | C18 wB97XD/Def2-TZVPP, Kekule mode = -2058 cm-1 |
| 10.14469/hpc/6048 | C18 PBEQIDH/Def2-TZVPP Kekule mode = +3447 cm-1 |
| 10.14469/hpc/6016 | C18, B3LYP+GD3+BJ/Def2-TZVPP, Kekule mode = +673 cm-1 |
| 10.14469/hpc/6018 | C18 CCSD(T)/6-31G(d), opt |
| 10.14469/hpc/6040 | C18 MP2/Def2-TZVPP Kekule mode = +19446 cm-1 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1126/science.aay1914 | Article: An sp-hybridized molecular carbon allotrope, cyclo[18]carbon |
| References | 10.14469/hpc/6069 | Cyclo[14]carbon and cyclo[10]carbon: The Kekule vibration calculated |
| References | 10.14469/hpc/6070 | Blog post: Cyclo[18]carbon: The Kekulé vibration calculated and hence a mystery! |