Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Navarro, Laia | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-05-18T08:44:44Z | - |
| dc.date.available | 2021-05-18T08:44:44Z | - |
| dc.date.created | 2021-05-18T10:44:41.443+02:00 | - |
| dc.date.issued | 2021-05-18T10:44:41.443+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197903 | - |
| dc.description | no-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(ind)2_EC_ls | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-18T08:44:43Z | - |
| 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 | C18H14Cr | 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/100/197903
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