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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Petrus, Enric | - |
dc.date.accessioned | 2018-07-22T07:26:41Z | - |
dc.date.available | 2020-01-14T14:00:16Z | - |
dc.date.created | 2018-07-22T09:26:39.958+02:00 | - |
dc.date.issued | 2018-07-22T09:26:39.958+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/10174 | - |
dc.description | NO3 | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.relation | * | |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /G09/G09_P303/NO3 NO3 | - |
dc.type | dataset | - |
dc.date.updated | 2018-07-22T07:26:41Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | RB3LYP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | -1 | en |
cml.energy.value | -280.462693957 | en |
cml.energy.units | Eh | en |
cml.formula.generic | NO3 | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Master Thesis |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/10174