Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guo, Wentao | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-03-02T03:44:29Z | - |
| dc.date.available | 2023-07-06T00:09:49Z | - |
| dc.date.created | 2023-03-02T04:44:27.354+01:00 | - |
| dc.date.issued | 2023-03-02T04:44:27.354+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/278949 | - |
| dc.description | - | |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Department of Chemistry, UC Davis | - |
| dc.relation | DOI: 10.1002/chem.202301551 | * |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202301551 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | isoquinolone | - |
| dc.subject | Copper | - |
| dc.subject | Ru | - |
| dc.subject | C-C activation | - |
| dc.subject | alkylation | - |
| dc.subject | transition metal | - |
| dc.subject | C-H activation | - |
| dc.title | IM1C3(S) | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-02T03:44:29Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | DEF2SVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1666.02623991 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H23ClN2ORu | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ru_cyclopropanol | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/278949
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