Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pikulova, Petra | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-11-29T20:33:18Z | - |
| dc.date.available | 2022-11-30T08:15:39Z | - |
| dc.date.created | 2022-11-29T21:33:15.056+01:00 | - |
| dc.date.issued | 2022-11-29T21:33:15.056+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251543 | - |
| dc.description | Ir-NH2 optimized in implicit solvent | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-194 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ir pincer complexes | - |
| dc.subject | g-tensor | - |
| dc.subject | Density functional calculations | - |
| dc.subject | relativistic effects | - |
| dc.subject | iridium | - |
| dc.subject | EPR spectroscopy | - |
| dc.title | 01_Ir-NH2_solv | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-29T20:33:17Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1683.09325779 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H42IrN2P2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PT3_g-tensors - DOI: 10.19061/iochem-bd-6-194 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/251543
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