ioChem-BD Browse module - Item page
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Navarro, Laia | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-05-18T08:35:16Z | - |
dc.date.available | 2021-05-18T08:35:16Z | - |
dc.date.created | 2021-05-18T10:35:13.118+02:00 | - |
dc.date.issued | 2021-05-18T10:35:13.118+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197859 | - |
dc.description | 5,6-Me Freq TPSSh | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-89 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /STAGGERED Cr(5,6-Me_ind)2_STAG_ls | - |
dc.type | dataset | - |
dc.date.updated | 2021-05-18T08:35:15Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevB.01 | en |
cml.method | UTPSSh | en |
cml.basisset | DEF2TZVP | en |
cml.multiplicity | 3 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 0 | en |
cml.energy.value | -1896.58958484 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C22H22Cr | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | LS - DOI: 10.19061/iochem-bd-6-89 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197859