About
Database
| Aliases | benzol cyclohexatriene benzole |
|---|---|
| Mass / amu | 78.11 |
| Sum formula | C6H6 |
| InChI | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
| CAS | 71-43-2 |
| PubChem | 241 |
| Structure |  |
| AIE / eV | 9.24 |
| AIE comment | 10.1063/1.452694 |
| Citation | 10.1039/d2fd00028h |
|---|---|
| Type | Threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 300 |
| Source | C6H6 isomerization measurement |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | See paper for reference spectrum details |
| Date & facility | 2013-10 SLS/VUV |
| Date entered | 2022-12-12 |
| Citation | 10.1021/acs.jpca.2c00766 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 A03, eZSpectrum |
| T / K | 300 |
| Level of theory | MP2/6-311G++(d,p) |
| Convolution FWHM / meV | 25 |
| 0-0 transition / eV | 9.24 |
| Date & facility | 2021 & Merlin Cluster |
| Date entered | 2022-12-12 |
| Citation | 10.1021/acs.jpca.2c00766 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 300 |
| Source | Pyrolysis at RT |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Mixture of benzene (1%) and argon expanded through a RT SiC reactor. i2PEPICO setup (CRF), 218 V/cm, 200 mass resolution. |
| Date & facility | August 2021 Swiss Light Source |
| Date entered | 2022-12-12 |