ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alcami Pertejo, Manuel | - |
| dc.coverage.spatial | ES Madrid Madrid | - |
| dc.date.accessioned | 2018-03-11T11:58:51Z | - |
| dc.date.available | 2018-03-11T11:58:51Z | - |
| dc.date.created | 2018-03-11T12:58:49.904+01:00 | - |
| dc.date.issued | 2018-03-11T12:58:49.904+01:00 | - |
| dc.identifier.uri | https://iochem.ccc.uam.es/browse/handle/100/598 | - |
| dc.description | M3C-FREQoutputs | - |
| dc.publisher | Faculty of Applied Physics and Mathematics, Gdańsk University of Technology | - |
| dc.publisher | Los Alamos National Laboratory | - |
| dc.publisher | Departamento de Química,Universidad Autonoma de Madrid | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-8-3 | - |
| dc.rights | CC BY 4.0 (c) Universidad Autonoma de Madrid, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Fragments-Freq C4H4O_q0_m1-14 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-03-11T11:58:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -230.013941604 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C4H4O | en |
| cml.calculationtype | Single point TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Furan - DOI: 10.19061/iochem-bd-8-3 | |
Please use this identifier to cite or link to this item:
https://iochem.ccc.uam.es/browse/handle/100/598
Item files in Browse 
HTML5 resume (see conditions inside)