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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Foscato, Marco | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-03-14T13:37:01Z | - |
| dc.date.available | 2024-03-19T07:51:23Z | - |
| dc.date.created | 2024-03-14T14:36:59.013+01:00 | - |
| dc.date.issued | 2024-03-14T14:36:59.013+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319870 | - |
| dc.description | gas phase geometry optimization + frequencies | - |
| dc.publisher | University of Bergen | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-344 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Hafnium | - |
| dc.subject | Radiochemistry | - |
| dc.subject | Radiopharmaceuticals | - |
| dc.subject | Titanium | - |
| dc.subject | Zirconium | - |
| dc.subject | Chelates | - |
| dc.title | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-14T13:37:01Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RHF | en |
| cml.method | RPBEPBE | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -4 | en |
| cml.energy.value | -1099.3155323 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H12N2O8 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ti_DOTA - DOI: 10.19061/iochem-bd-6-344 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319870
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