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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Navarro, Laia | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-05-18T08:44:14Z | - |
dc.date.available | 2021-05-18T08:44:14Z | - |
dc.date.created | 2021-05-18T10:44:11.342+02:00 | - |
dc.date.issued | 2021-05-18T10:44:11.342+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197898 | - |
dc.description | 1,3-Me casscf/nevpt2 | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-90 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /CASSCF_NEVPT2/LS/ECLIPSED Cr(1,3-Me_ind)2_EC_ls | - |
dc.type | dataset | - |
dc.date.updated | 2021-05-18T08:44:14Z | - |
cml.program.name | Orca | en |
cml.program.version | 4.0.0.2 | en |
cml.program.other | RELEASE | en |
cml.method | ROHF | en |
cml.method | casscf | en |
cml.multiplicity | 3 | en |
cml.spintype | Restricted | en |
cml.charge | 0 | en |
cml.formula.generic | C22H22Cr | en |
cml.calculationtype | Single point | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Cr_indenyl2 - DOI: 10.19061/iochem-bd-6-90 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197898