Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.
DOI: 10.14469/hpc/6069 Metadata
Created: 2019-08-31 07:09
Last modified: 2019-09-27 08:50
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/6080 | C6 MP4(SDQ)/Def2-TZVPP Kekule mode = 943 cm-1 |
| 10.14469/hpc/6074 | C14 MP2/Def2-TZVPP, kekule vibration = 6481 cm-1 |
| 10.14469/hpc/6081 | C6 CCSD(T)/Def2-TZVPP Kekule mode = 1189 cm-1 |
| 10.14469/hpc/6068 | C14 CCSD/6-31G(d) Kekule mode = -2463 cm-1 |
| 10.14469/hpc/6082 | C6 MP2/Def2-TZVPP Kekule mode = 1428 cm-1 |
| 10.14469/hpc/6088 | C6 CCSD/Def2-TZVPP Kekule mode =1020 cm-1 |
| 10.14469/hpc/6092 | C10 CASSCF(12,12)/6-31G(d) => 73.3% |
| 10.14469/hpc/6067 | C14 PBEQIDH/Def2-TZVPP Kekule mode = 2134 cm-1 |
| 10.14469/hpc/6083 | C6 MP3/Def2-TZVPP Kekule mode = 923 cm-1 |
| 10.14469/hpc/6093 | C10 CASSCF(14,14)/6-31G(d) => 65.9% |
| 10.14469/hpc/6071 | C10 B3LYP/Def2-TZVPP Kekule mode = 1324 cm-1 |
| 10.14469/hpc/6089 | C6 PBEQIDH/Def2-TZVPP Kekule mode = 1332 cm-1 |
| 10.14469/hpc/6094 | C10 CASSCF(10,10)/6-31G(d) => 80.4% |
| 10.14469/hpc/6066 | C14 B3LYP/Def2-TZVPP Kekule mode = 1059 cm-1 |
| 10.14469/hpc/6072 | C10 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1334 cm-1 |
| 10.14469/hpc/6078 | C6 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1300 cm-1 |
| 10.14469/hpc/6084 | C10 PBEQIDH/Def2-TZVPP Kekule mode = +1578 cm-1 |
| 10.14469/hpc/6090 | C10 wB97XD/Def2-TZVPP Kekule mode = 1334 cm-1 |
| 10.14469/hpc/6095 | C10 CCSD/Def2-TZVPP Kekule mode =-781 cm-1 |
| 10.14469/hpc/6085 | C10 MP3/Def2-TZVPP Kekule mode = -1946 cm-1 |
| 10.14469/hpc/6073 | C10 MP2/Def2-TZVPP Kekule mode = 2829 cm-1 |
| 10.14469/hpc/6077 | C10 MP4(SDQ)/Def2-TZVPP Kekule mode = -1033 cm-1 |
| 10.14469/hpc/6079 | C6 wB97XD/Def2-TZVPP Kekule mode = 1262 cm-1 |
| 10.14469/hpc/6176 | C10 CCSD(T)/Def2-TZVPP Kekule mode = 1266 cm-1 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/6038 | Cyclo[18]carbon: The Kekule vibration calculated |
| References | 10.14469/hpc/6070 | Blog post: Cyclo[18]carbon: The Kekulé vibration calculated and hence a mystery! |
| References | 10.14469/hpc/6096 | Blog post: Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated. |