Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Novotny, Jan | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-01-04T11:06:54Z | - |
| dc.date.available | 2023-01-04T11:06:54Z | - |
| dc.date.created | 2023-01-04T12:06:50.547+01:00 | - |
| dc.date.issued | 2023-01-04T12:06:50.547+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/254791 | - |
| dc.description | ZORA/PBE0/COSMO on complex 1a, for MO diagram | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Ru_KP_Me_WAT_1c | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-01-04T11:06:54Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE0 == Not Default == | en |
| cml.basisset | TZ2P | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.formula.generic | C12H14Cl4N2Ru | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ru_Keppler_versus_NAMI - DOI: 10.19061/iochem-bd-6-171 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/254791
Item files in Browse 
HTML5 resume (see conditions inside)