Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Central, ioChem-BD | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2017-05-30T07:11:05Z | - |
dc.date.available | 2017-05-30T07:11:05Z | - |
dc.date.created | 2017-05-30T09:10:59.445+02:00 | - |
dc.date.issued | 2017-05-30T09:10:59.445+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/38832 | - |
dc.description | 000064874 | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2017 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | 000064874 | - |
dc.type | dataset | - |
dc.date.updated | 2017-05-30T07:11:04Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | RPBEPBE | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -863.272986914 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C 17 H 19 N 1 O 2 | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | PubChemDFT - DOI: 10.19061/iochem-bd-6-3 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/38832