About
Database
| Aliases | ethanamide acetic acid amide methanecarboxamide |
|---|---|
| Mass / amu | 59.07 |
| Sum formula | C2H5NO |
| InChI | InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) |
| CAS | 60-35-5 |
| PubChem | 178 |
| Structure |  |
| AIE / eV | 9.73 |
| VIE / eV | 9.78 |
| AIE comment | 10.1021/acs.jpca.8b10373 |
| VIE comment | 10.1021/acs.jpca.8b10373 |
| Citation | 10.1021/acs.jpca.8b10373 |
|---|---|
| Type | 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 | 2014-05-02, 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 | 10.274 |
| Comments | Ground state calculation converges to excited state Shifted by 0.1 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 | 9.722 |
| Comments | Shifted by 0.126 eV to match experiment |
| Date & facility | 2018, VUV/SLS |
| Date entered | 2022-11-29 |