Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Navarro, Laia | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-05-18T08:35:07Z | - |
| dc.date.available | 2021-05-18T08:35:07Z | - |
| dc.date.created | 2021-05-18T10:35:03.758+02:00 | - |
| dc.date.issued | 2021-05-18T10:35:03.758+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197857 | - |
| dc.description | 2,4,7-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(2,4,7-Me_ind)2_STAG_ls | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-18T08:35:07Z | - |
| 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 | -1975.28076608 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H26Cr | en |
| cml.calculationtype | Single point Minimum | 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/100/197857
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