About
Database
| Mass / amu | 93.1 |
|---|---|
| Sum formula | C6H5O |
| InChI | InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H |
| CAS | 2122-46-5 |
| PubChem | 123143 |
| Structure |  |
| AIE / eV | 8.56 |
| VIE / eV | 8.56 |
| AIE comment | 10.1021/acs.jpca.2c06670 |
| Citation | 10.1021/acs.jpca.2c06670 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | 10.1063/1.4984304 10.1016/j.nima.2009.08.069 |
| T / K | 1100 |
| Source | pyrolysis |
| Resolution / meV | 5 |
| Flux normalization | no |
| Comments | Sample (anisole) diluted at 1.5 bar in argon, 30 sccm flow rate, expansion through a 150 μm pinhole and subsequent pyrolysis, mass resolution 200, field: 213 V/cm, i2PEPICO (CRF) setup |
| Date & facility | Swiss Light Source 2022 |
| Date entered | 2022-12-06 |
| Citation | 10.1021/acs.jpca.2c06670 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian 16 A03, eZSpectrum |
| T / K | 1100 |
| Level of theory | B3LYP/6-311++G(d,p) (TD) |
| Convolution FWHM / meV | 25-50 |
| 0-0 transition / eV | 8.56 |
| Comments | Sum of three simulations: 1A1 (8.56 eV), 3A2 (9.42 eV), 1A2 (9.76 eV), 3B2 (9.94 eV) |
| Date & facility | PSI Merlin 6 Cluster 2022 |
| Date entered | 2022-12-06 |