Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Schön, Florian | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-03-16T10:19:34Z | - |
| dc.date.available | 2021-03-16T10:19:34Z | - |
| dc.date.created | 2021-03-16T11:19:32.343+01:00 | - |
| dc.date.issued | 2021-03-16T11:19:32.343+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197530 | - |
| dc.description | Geoopt and Freq of N1+ at TPSSh+D3(BJ)/def2-SVP level of theory, triplett state | - |
| dc.publisher | RWTH Aachen University, group of Sonja-Herres Pawlis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-84 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Copper | - |
| dc.title | N1+_T_SVP | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-03-16T10:19:34Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | DEF2SVP | en |
| cml.spintype | Unrestricted | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Styrene_Aziridination_with_Copper_Catalysts - DOI: 10.19061/iochem-bd-6-84 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197530
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