Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Phung, Quan | - |
| dc.coverage.spatial | Spain ES | - |
| dc.date.accessioned | 2016-09-09T10:54:11Z | - |
| dc.date.available | 2016-09-09T10:54:11Z | - |
| dc.date.created | 2016-09-09T12:54:09.824+02:00 | - |
| dc.date.issued | 2016-09-09T12:54:09.824+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/15 | - |
| dc.description | Carolein geoopt with DFT | - |
| dc.publisher | UdG | - |
| dc.rights | CC BY 4.0 (c) UdG, 2016 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Acrolein | - |
| dc.type | dataset | - |
| dc.date.updated | 2016-09-09T10:54:11Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 6.4 | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 1 | en |
| cml.charge | 0.000000 | en |
| cml.energy.value | -191.8830116755 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C 3 H 4 O 1 | en |
| cml.calculationtype | Single point Excited state | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | dmrg | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/15
Item files in Browse 
HTML5 resume (see conditions inside)