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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pearce, Harrison | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2024-04-17T22:31:01Z | - |
dc.date.available | 2024-04-17T22:31:01Z | - |
dc.date.created | 2024-04-18T00:30:58.094+02:00 | - |
dc.date.issued | 2024-04-18T00:30:58.094+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320127 | - |
dc.description | Aqueous tC. TD-B3LYP/aug-cc-pVDZ+SMD=water+GD3BJ single point calculation. Geometry at B3LYP/cc-pVDZ+SMD=water. | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.publisher | San Diego State University | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-353 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | tC-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | - |
dc.type | dataset | - |
dc.date.updated | 2024-04-17T22:31:01Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevB.01 | en |
cml.method | RB3LYP | en |
cml.method | TD-FC | en |
cml.basisset | AUG-CC-PVDZ | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 0 | en |
cml.energy.value | -1062.4697626 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C11H9N3OS | 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: | TD-DFT_Nucleobases_and_nucleobase_analogues - DOI: 10.19061/iochem-bd-6-353 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320127