About
Database
| Mass / amu | 45.04 |
|---|---|
| Sum formula | CH3NO |
| InChI | InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) |
| CAS | 75-12-7 |
| PubChem | 713 |
| Structure |  |
| AIE / eV | 10.24 |
| VIE / eV | 10.24 |
| AIE comment | 10.1021/acs.jpca.8b10373 |
| VIE comment | 10.1021/acs.jpca.8b10373 |
| Citation | 10.1021/acs.jpca.8b10373 |
|---|---|
| Type | Mass-selected threshold photoelectron spectrum |
| Further references | iPEPICO endstation, VUV beamline, SLS |
| T / K | 300 |
| Source | effusive |
| Resolution / meV | 3 |
| Flux normalization | no |
| Comments | 120 V/cm extraction field |
| Date & facility | 2014-05-04, VUV/SLS |
| Date entered | 2022-11-29 |
| Citation | 10.1021/acs.jpca.8b10373 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian16 |
| T / K | 300 |
| Level of theory | B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 5 |
| 0-0 transition / eV | 10.634 |
| Comments | Ground state calculation converges to excited state Shifted by -0.013 eV to match experiment |
| Date & facility | 2018, VUV/SLS |
| Date entered | 2022-11-29 |
| Citation | 10.1021/acs.jpca.8b10373 |
|---|---|
| Type | Franck-Condon simulation |
| Further references | Gaussian16 |
| T / K | 300 |
| Level of theory | B3LYP/6-311++G(d,p) |
| Convolution FWHM / meV | 5 |
| 0-0 transition / eV | 10.228 |
| Comments | Shifted by 0.071 eV to match experiment |
| Date & facility | 2018, VUV/SLS |
| Date entered | 2022-11-29 |